25093101 -OEChem-05062417012D 244246 0 1 0 0 0 0 0999 V2000 5.8941 -3.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5103 -4.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 -4.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3230 8.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9868 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5150 3.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2601 0.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 -0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9154 7.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 -10.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7371 -8.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8735 1.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -0.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6133 -7.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 6.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2430 -0.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4092 -7.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 -2.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5561 -6.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7724 -3.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3268 6.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7870 -11.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 -7.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 -3.9150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7712 -6.9846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2601 -1.0489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 1.4447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3341 4.4404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6211 6.7520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6262 -0.4149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 -7.9505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1675 -5.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3582 -2.4150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8065 -5.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 1.0614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7690 -6.9996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2096 7.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9192 4.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 -8.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4627 -4.3936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6172 8.9811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 7.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2623 -2.8572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1931 -4.3179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6262 -3.4150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2148 -3.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 -5.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 -5.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4322 -6.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 -4.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7601 -3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0300 -6.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4363 10.0072 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2626 9.0224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0544 0.1179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8941 -2.4150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9941 0.4599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6703 10.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7601 -1.9150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0287 8.3796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8439 11.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0154 -6.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 0.7607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3944 4.0984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7601 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2208 3.1136 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3760 10.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 2.7715 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8807 -0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 -1.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7601 -0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6284 4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8550 7.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3229 -8.6576 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0300 -7.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9684 8.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4474 5.7672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0779 12.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7836 11.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3229 -9.6576 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3486 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7836 -6.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5078 5.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 -0.9149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8020 5.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 -6.2434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2135 5.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8406 -4.8292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6158 -6.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4770 -0.7413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0214 -4.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3582 -3.4150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9428 -6.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1890 -10.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 -1.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 6.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1335 -5.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1086 -3.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7409 -4.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0653 -4.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 -7.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1198 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1532 5.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1716 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7324 -4.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0550 -9.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1890 -11.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8157 -2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 -11.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5757 -3.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9210 -10.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0550 -11.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 -7.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9210 -11.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4436 7.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3060 -3.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 -2.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 -3.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 -4.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 -5.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 -6.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9617 -5.9869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 -6.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 -6.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 -6.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5440 10.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1550 8.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 -0.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 -2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 0.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0876 10.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3603 10.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1985 -2.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1364 8.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3188 11.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 1.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5513 -5.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7552 -6.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1512 -6.9846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5021 4.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 -1.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 2.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 9.7666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9586 10.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1639 10.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6928 1.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3887 3.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 -0.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 -1.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 -0.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 -1.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -2.4519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 4.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3184 4.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7501 -8.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1804 8.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5510 8.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7563 9.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0301 5.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4764 12.7525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 12.6761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 11.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9956 11.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 12.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5716 12.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 1.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5697 2.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 1.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 4.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2037 6.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3229 -10.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8480 9.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6398 -0.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3846 5.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1120 6.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6262 0.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4703 -5.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0430 -8.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7385 4.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5235 4.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1026 -4.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2150 -0.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 -4.0951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7594 -4.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5694 2.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7501 -3.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -5.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 -6.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4534 6.5808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7260 5.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 4.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6705 -3.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8951 -2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3434 -5.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1356 -4.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7680 -4.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1659 -6.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9829 -7.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 -8.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3016 -7.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 -1.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 -1.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5947 -1.1088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 -4.1655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6347 -4.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -5.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4786 -5.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2015 -4.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0550 -9.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6520 -11.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2541 -2.9907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2541 -2.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3773 -2.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4643 -2.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 -2.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 -3.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8256 -0.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 -11.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 -11.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0769 -11.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9531 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1569 -3.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4579 -9.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0550 -12.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5018 5.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8116 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 -8.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -9.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7870 -12.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1423 9.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1998 9.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 8.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 7.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7124 -2.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7852 -2.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7160 -3.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2202 -4.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 51 1 0 0 0 0 1 56 1 0 0 0 0 2 50 2 0 0 0 0 3 51 2 0 0 0 0 4 54 1 0 0 0 0 4177 1 0 0 0 0 5 66 1 0 0 0 0 5190 1 0 0 0 0 6 68 1 0 0 0 0 6196 1 0 0 0 0 7 65 2 0 0 0 0 8 71 2 0 0 0 0 9 73 2 0 0 0 0 10 82 1 0 0 0 0 10112 1 0 0 0 0 11 75 2 0 0 0 0 12 77 2 0 0 0 0 13 83 2 0 0 0 0 14 84 2 0 0 0 0 15 85 2 0 0 0 0 92 16 1 6 0 0 0 16224 1 0 0 0 0 17 91 2 0 0 0 0 18 97 2 0 0 0 0 19 99 2 0 0 0 0 20102 2 0 0 0 0 21105 2 0 0 0 0 22117 1 0 0 0 0 22236 1 0 0 0 0 23116 2 0 0 0 0 24 45 1 0 0 0 0 24 48 1 0 0 0 0 24 50 1 0 0 0 0 25 52 1 0 0 0 0 25 75 1 0 0 0 0 25143 1 0 0 0 0 59 26 1 6 0 0 0 26 65 1 0 0 0 0 26145 1 0 0 0 0 57 27 1 6 0 0 0 27 77 1 0 0 0 0 27150 1 0 0 0 0 64 28 1 6 0 0 0 28 85 1 0 0 0 0 28174 1 0 0 0 0 29 73 1 0 0 0 0 78 29 1 1 0 0 0 29175 1 0 0 0 0 30 71 1 0 0 0 0 30 86 1 0 0 0 0 30181 1 0 0 0 0 31 74 1 0 0 0 0 31 91 1 0 0 0 0 31183 1 0 0 0 0 32 88 1 0 0 0 0 32 99 1 0 0 0 0 32106 1 0 0 0 0 33 94 1 0 0 0 0 33 97 1 0 0 0 0 33198 1 0 0 0 0 34 90 1 0 0 0 0 34102 1 0 0 0 0 34199 1 0 0 0 0 35 83 1 0 0 0 0 35202 1 0 0 0 0 35203 1 0 0 0 0 36 84 1 0 0 0 0 36204 1 0 0 0 0 36205 1 0 0 0 0 37 98 1 0 0 0 0 37118 2 0 0 0 0 38105 1 0 0 0 0 38232 1 0 0 0 0 38233 1 0 0 0 0 39116 1 0 0 0 0 39234 1 0 0 0 0 39235 1 0 0 0 0 40113 1 0 0 0 0 40119 2 0 0 0 0 41118 1 0 0 0 0 41237 1 0 0 0 0 41238 1 0 0 0 0 42118 1 0 0 0 0 42239 1 0 0 0 0 42240 1 0 0 0 0 43119 1 0 0 0 0 43241 1 0 0 0 0 43242 1 0 0 0 0 44119 1 0 0 0 0 44243 1 0 0 0 0 44244 1 0 0 0 0 45 46 1 0 0 0 0 45 51 1 0 0 0 0 45120 1 1 0 0 0 46 47 1 0 0 0 0 46121 1 0 0 0 0 46122 1 0 0 0 0 47 49 1 0 0 0 0 47123 1 0 0 0 0 47124 1 0 0 0 0 48 49 1 0 0 0 0 48125 1 0 0 0 0 48126 1 0 0 0 0 49127 1 0 0 0 0 49128 1 0 0 0 0 50 52 1 0 0 0 0 52 62 1 1 0 0 0 52129 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 53 67 1 0 0 0 0 53130 1 0 0 0 0 54 60 1 0 0 0 0 54131 1 0 0 0 0 55 57 1 0 0 0 0 55 63 1 0 0 0 0 55 69 1 1 0 0 0 55132 1 0 0 0 0 56 59 1 0 0 0 0 56 70 1 6 0 0 0 56133 1 0 0 0 0 57 65 1 0 0 0 0 57134 1 0 0 0 0 58 61 1 0 0 0 0 58135 1 0 0 0 0 58136 1 0 0 0 0 59 71 1 0 0 0 0 59137 1 0 0 0 0 60 73 1 0 0 0 0 60 76 1 0 0 0 0 60138 1 0 0 0 0 61 79 1 0 0 0 0 61 80 1 0 0 0 0 61139 1 0 0 0 0 62 84 1 0 0 0 0 62141 1 0 0 0 0 62142 1 0 0 0 0 63 81 1 6 0 0 0 63 83 1 0 0 0 0 63140 1 0 0 0 0 64 66 1 0 0 0 0 64 72 1 0 0 0 0 64144 1 0 0 0 0 66 68 1 0 0 0 0 66146 1 0 0 0 0 67147 1 0 0 0 0 67148 1 0 0 0 0 67149 1 0 0 0 0 68 77 1 0 0 0 0 68151 1 0 0 0 0 69152 1 0 0 0 0 69153 1 0 0 0 0 69154 1 0 0 0 0 70155 1 0 0 0 0 70156 1 0 0 0 0 70157 1 0 0 0 0 72 87 1 0 0 0 0 72158 1 0 0 0 0 72159 1 0 0 0 0 74 75 1 0 0 0 0 74 82 1 0 0 0 0 74160 1 0 0 0 0 76161 1 0 0 0 0 76162 1 0 0 0 0 76163 1 0 0 0 0 78 85 1 0 0 0 0 78 89 1 0 0 0 0 78164 1 0 0 0 0 79165 1 0 0 0 0 79166 1 0 0 0 0 79167 1 0 0 0 0 80168 1 0 0 0 0 80169 1 0 0 0 0 80170 1 0 0 0 0 81171 1 0 0 0 0 81172 1 0 0 0 0 81173 1 0 0 0 0 82 96 1 0 0 0 0 82176 1 0 0 0 0 86 92 1 0 0 0 0 86 97 1 0 0 0 0 86178 1 1 0 0 0 87 98 1 0 0 0 0 87179 1 0 0 0 0 87180 1 0 0 0 0 88 91 1 0 0 0 0 88 95 1 6 0 0 0 88182 1 0 0 0 0 89105 1 0 0 0 0 89184 1 0 0 0 0 89185 1 0 0 0 0 90 93 1 6 0 0 0 90 99 1 0 0 0 0 90186 1 0 0 0 0 92104 1 0 0 0 0 92187 1 0 0 0 0 93100 1 0 0 0 0 93188 1 0 0 0 0 93189 1 0 0 0 0 94101 1 1 0 0 0 94102 1 0 0 0 0 94191 1 0 0 0 0 95103 1 0 0 0 0 95192 1 0 0 0 0 95193 1 0 0 0 0 96108 2 0 0 0 0 96109 1 0 0 0 0 98194 1 0 0 0 0 98195 1 0 0 0 0 100110 1 0 0 0 0 100111 1 0 0 0 0 100197 1 0 0 0 0 101107 1 0 0 0 0 101200 1 0 0 0 0 101201 1 0 0 0 0 103116 1 0 0 0 0 103206 1 0 0 0 0 103207 1 0 0 0 0 104208 1 0 0 0 0 104209 1 0 0 0 0 104210 1 0 0 0 0 106211 1 0 0 0 0 106212 1 0 0 0 0 106213 1 0 0 0 0 107113 1 0 0 0 0 107214 1 0 0 0 0 107215 1 0 0 0 0 108114 1 0 0 0 0 108216 1 0 0 0 0 109115 2 0 0 0 0 109217 1 0 0 0 0 110218 1 0 0 0 0 110219 1 0 0 0 0 110220 1 0 0 0 0 111221 1 0 0 0 0 111222 1 0 0 0 0 111223 1 0 0 0 0 112225 1 0 0 0 0 112226 1 0 0 0 0 112227 1 0 0 0 0 113228 1 0 0 0 0 113229 1 0 0 0 0 114117 2 0 0 0 0 114230 1 0 0 0 0 115117 1 0 0 0 0 115231 1 0 0 0 0 M END > 25093101 > 1 > 3560 > 25 > 22 > 38 > AAADcfB//gAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQCAAADTzhmAYzDoPABgCoAiHSPAICAAEgIAAIiIHOCIgLdj6C8TuXcAAm9hGZuAed++yOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2R,3S,4S)-4-[[(4S)-4-[[(2S)-4-amino-2-[(3-hydroxy-2,4,6-trimethyl-heptanoyl)amino]-4-oxo-butanoyl]amino]-7-guanidino-2,3-dihydroxy-heptanoyl]amino]-N'-[(3R,9S,12S,15R,18R,21R,22R,25S)-3-(2-amino-2-oxo-ethyl)-9-(3-amino-3-oxo-propyl)-15-(3-guanidinopropyl)-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)-methoxy-methyl]-12-isobutyl-10,22-dimethyl-2,5,8,11,14,17,20,24-octaoxo-23-oxa-1,4,7,10,13,16,19-heptazabicyclo[23.4.0]nonacosan-21-yl]-2,3-dimethyl-pentanediamide > (2R,3S,4S)-4-[[(4S)-4-[[(2S)-4-amino-2-[(3-hydroxy-2,4,6-trimethyl-1-oxoheptyl)amino]-1,4-dioxobutyl]amino]-7-(diaminomethylideneamino)-2,3-dihydroxy-1-oxoheptyl]amino]-N'-[(3R,9S,12S,15R,18R,21R,22R,25S)-3-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-15-[3-(diaminomethylideneamino)propyl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)-methoxymethyl]-10,22-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20,24-octaoxo-23-oxa-1,4,7,10,13,16,19-heptazabicyclo[23.4.0]nonacosan-21-yl]-2,3-dimethylpentanediamide > (2R,3S,4S)-4-[[(4S)-4-[[(2S)-4-amino-2-[(3-hydroxy-2,4,6-trimethylheptanoyl)amino]-4-oxobutanoyl]amino]-7-(diaminomethylideneamino)-2,3-dihydroxyheptanoyl]amino]-N'-[(3R,9S,12S,15R,18R,21R,22R,25S)-3-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-15-[3-(diaminomethylideneamino)propyl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)-methoxymethyl]-10,22-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20,24-octaoxo-23-oxa-1,4,7,10,13,16,19-heptazabicyclo[23.4.0]nonacosan-21-yl]-2,3-dimethylpentanediamide > (2R,3S,4S)-4-[[(4S)-4-[[(2S)-4-amino-2-[(3-hydroxy-2,4,6-trimethylheptanoyl)amino]-4-oxobutanoyl]amino]-7-(diaminomethylideneamino)-2,3-dihydroxyheptanoyl]amino]-N'-[(3R,9S,12S,15R,18R,21R,22R,25S)-3-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-15-[3-(diaminomethylideneamino)propyl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)-methoxymethyl]-10,22-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20,24-octaoxo-23-oxa-1,4,7,10,13,16,19-heptazabicyclo[23.4.0]nonacosan-21-yl]-2,3-dimethylpentanediamide > (2R,3S,4S)-N'-[(3R,9S,12S,15R,18R,21R,22R,25S)-3-(2-azanyl-2-oxidanylidene-ethyl)-9-(3-azanyl-3-oxidanylidene-propyl)-15-[3-[bis(azanyl)methylideneamino]propyl]-6-[(4-hydroxyphenyl)-methoxy-methyl]-10,22-dimethyl-12-(2-methylpropyl)-18-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,24-octakis(oxidanylidene)-23-oxa-1,4,7,10,13,16,19-heptazabicyclo[23.4.0]nonacosan-21-yl]-4-[[(4S)-4-[[(2S)-4-azanyl-4-oxidanylidene-2-[(2,4,6-trimethyl-3-oxidanyl-heptanoyl)amino]butanoyl]amino]-7-[bis(azanyl)methylideneamino]-2,3-bis(oxidanyl)heptanoyl]amino]-2,3-dimethyl-pentanediamide > (2R,3S,4S)-4-[[(4S)-4-[[(2S)-4-amino-2-[(3-hydroxy-2,4,6-trimethyl-heptanoyl)amino]-4-keto-butanoyl]amino]-7-guanidino-2,3-dihydroxy-heptanoyl]amino]-N'-[(3R,9S,12S,15R,18R,21R,22R,25S)-3-(2-amino-2-keto-ethyl)-9-(3-amino-3-keto-propyl)-15-(3-guanidinopropyl)-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)-methoxy-methyl]-12-isobutyl-2,5,8,11,14,17,20,24-octaketo-10,22-dimethyl-23-oxa-1,4,7,10,13,16,19-heptazabicyclo[23.4.0]nonacosan-21-yl]-2,3-dimethyl-glutaramide > InChI=1S/C75H125N21O23/c1-33(2)29-35(5)57(102)38(8)62(106)88-45(31-51(77)100)64(108)86-43(17-15-26-84-74(80)81)58(103)59(104)70(114)91-53(36(6)37(7)61(79)105)66(110)93-55-40(10)119-73(117)49-19-13-14-28-96(49)72(116)47(32-52(78)101)90-69(113)56(60(118-12)41-20-22-42(98)23-21-41)94-65(109)48(24-25-50(76)99)95(11)71(115)46(30-34(3)4)89-63(107)44(18-16-27-85-75(82)83)87-67(111)54(39(9)97)92-68(55)112/h20-23,33-40,43-49,53-60,97-98,102-104H,13-19,24-32H2,1-12H3,(H2,76,99)(H2,77,100)(H2,78,101)(H2,79,105)(H,86,108)(H,87,111)(H,88,106)(H,89,107)(H,90,113)(H,91,114)(H,92,112)(H,93,110)(H,94,109)(H4,80,81,84)(H4,82,83,85)/t35?,36-,37+,38?,39+,40+,43-,44+,45-,46-,47+,48-,49-,53-,54+,55+,56?,57?,58?,59?,60?/m0/s1 > MFLVVHMXLFFREB-OZERTKLCSA-N > -5.7 > 1687.92571932 > C75H125N21O23 > 1688.9 > CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N2CCCCC2C(=O)O1)CC(=O)N)C(C3=CC=C(C=C3)O)OC)CCC(=O)N)C)CC(C)C)CCCN=C(N)N)C(C)O)NC(=O)C(C(C)C(C)C(=O)N)NC(=O)C(C(C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)C(C)C(C(C)CC(C)C)O)O)O > C[C@@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(=O)N[C@@H](C(=O)N2CCCC[C@H]2C(=O)O1)CC(=O)N)C(C3=CC=C(C=C3)O)OC)CCC(=O)N)C)CC(C)C)CCCN=C(N)N)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)[C@@H](C)C(=O)N)NC(=O)C(C([C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)NC(=O)C(C)C(C(C)CC(C)C)O)O)O > 740 > 1687.92571932 > 0 > 119 > 14 > 7 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 82 10 3 108 114 8 109 115 8 114 117 8 115 117 8 92 16 6 59 26 6 57 27 6 64 28 6 78 29 5 54 4 3 45 120 5 66 5 3 52 62 5 53 67 3 55 69 5 56 70 6 68 6 3 60 76 3 63 81 6 74 75 3 86 178 5 88 95 6 90 93 6 94 101 5 96 108 8 96 109 8 $$$$