60192565 -OEChem-04192406253D 79 83 0 1 0 0 0 0 0999 V2000 -0.3007 1.1927 1.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 1.6017 -0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 2.7366 -3.9426 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 -1.6976 -2.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 1.8767 -1.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 1.6217 1.2281 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0801 -1.1713 -1.8505 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 2.0400 -0.7492 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0007 1.2563 0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1592 1.4166 -1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 1.9253 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 3.2895 -1.7284 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2439 2.0936 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 -0.3316 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 1.0988 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 -1.1348 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 0.1003 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -0.6129 1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -2.4867 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -0.0181 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -2.4764 -1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 3.4431 -2.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 4.0037 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 0.2662 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 2.5969 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -0.7693 -3.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 -0.7090 2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -3.7200 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 0.4956 3.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -3.6382 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 -0.2827 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 -0.2024 3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -4.8905 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 0.4028 4.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -4.8480 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -0.7407 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -0.3339 1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -1.2498 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -0.8432 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0138 -1.3010 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 3.0725 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.2325 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 1.6728 -2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 0.3329 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 1.6483 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 3.0080 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 3.7316 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 2.5532 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 2.7187 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 1.0955 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 0.2591 2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 -0.8375 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 3.0753 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 4.5003 -3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 3.8087 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 5.0877 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 3.7457 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -0.4456 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 0.2312 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 2.5820 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 2.4268 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 3.6104 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -1.5177 -3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 0.1832 -3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -0.7084 -3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 -1.1704 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -3.7697 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.9712 4.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -3.6150 -3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 -5.8426 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 -0.2759 3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 0.8021 5.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -5.7687 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 2.8733 -4.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 -0.7278 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2967 0.0195 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1956 -0.8830 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8601 -1.6954 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4039 -2.0144 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 74 1 0 0 0 0 4 38 1 0 0 0 0 4 79 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 33 1 0 0 0 0 28 67 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 60192565 > 1 > 1 34 65 10 16 58 50 69 45 59 66 13 6 68 37 51 20 42 48 46 61 4 43 29 30 40 8 67 55 27 56 31 52 3 23 62 38 25 5 41 57 49 60 53 36 19 47 24 7 17 63 2 54 35 64 11 33 14 32 15 26 21 12 39 28 18 22 44 9 > 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.53 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 79 0.45 9 0.28 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0396773500000001 > 125.6224 > 55.911 > 10305334 12 17130726988738940867 107951 10 17243003563017136061 10928967 22 18407758149565390394 11387372 6 17630629855171757614 11607047 141 17175471903118026955 11607047 403 18118688704613349345 12082328 90 17313111809629718938 12156800 1 16592849139210289137 12608794 3 18342752809700362653 12633046 712 17702941569223099400 13135754 10 17749400225900068201 13690498 29 18260830419250597916 14114206 34 16660906859827150828 14856354 85 17313112912280942040 14950920 106 17773879873239871978 15361156 5 17822003259652720940 15444296 8 17604167985781802555 15484559 13 17102246227454838549 15968369 153 17894911884016809148 20764821 26 17751087027345885370 20771845 38 18339917096425134387 22907989 373 14346617436833645907 24204213 148 14650423709247031322 3383291 50 18336535045854697847 376196 1 15408400276759247921 4015057 19 17487869337924329052 469060 322 18114471140295402218 484985 159 18201995508523715922 5080951 261 18188478091614336584 508706 21 18339909477284909654 513202 73 18041290906061185931 > 784.76 12.21 5.14 4.08 30.6 3.74 -0.91 4.21 -3.88 -4.89 3.96 -5.27 -1.94 1.99 > 1697.077 > 430.6 > 2 5 10 $$$$