23930866 -OEChem-05072411563D 63 65 0 1 0 0 0 0 0999 V2000 1.1410 -0.6314 -0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 1.6302 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 -1.9291 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 -1.5556 2.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 -1.8266 -0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 -1.4345 -0.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 -0.7830 1.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 0.3558 0.9805 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4252 0.2808 -0.5408 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1940 1.7844 1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 0.3177 -1.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1971 -1.0122 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -0.2871 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 2.3787 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 1.7680 3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 2.6496 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 -0.8464 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -0.7332 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -2.1357 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -1.4053 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 1.7426 -2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 3.1522 -2.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -2.5166 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 -1.5663 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2871 -0.5040 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9302 -0.1125 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3900 0.0133 -1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 0.8510 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1535 0.9713 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8207 1.3841 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -0.2241 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 1.1156 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 0.0214 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -1.8617 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 -1.2679 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -0.4527 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 1.7131 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 2.6025 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 3.3313 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 2.7492 3.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 1.5496 3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 1.0400 3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 3.5590 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 2.1927 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 3.0434 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 -0.5482 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 -0.0414 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 -2.4276 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0713 -2.9505 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 1.0331 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 1.5319 -3.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 -1.6352 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 3.3905 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 3.8799 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 3.2754 -3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 -2.7660 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 -3.0857 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -3.2285 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 -1.9320 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6463 -0.3088 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 1.1786 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0224 1.4023 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4334 2.1305 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 56 1 0 0 0 0 4 20 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 5 52 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 59 1 0 0 0 0 7 24 2 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 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 23930866 > 1 > 1 16 14 23 15 19 10 5 26 8 17 12 24 11 7 3 18 22 9 6 2 4 25 21 13 20 > 30 1 -0.36 11 0.56 13 -0.29 18 0.09 19 0.28 2 -0.56 20 0.62 21 0.28 23 0.48 24 0.01 25 -0.15 26 0.23 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 36 0.15 4 -0.57 5 -0.73 52 0.37 56 0.4 59 0.27 6 0.03 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.57 8 0.14 > 10.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 6 7 24 cation 4 10 14 15 16 hydrophobe 5 6 7 24 25 26 rings 6 1 8 9 11 13 18 rings 6 25 26 27 28 29 30 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 016D27F200000001 > 74.9497 > 61.042 > 10670039 82 18341613660346984841 10674148 151 17167867448691965078 11089746 13 18131632275026670719 11421498 54 13984655941379730070 11828532 37 18130509742959594771 12107698 1 17560802095730376289 12166972 35 18336833095273694499 12422481 6 17750213882043038141 12633257 1 16878216563356240395 12788726 201 16805878507315957148 15183329 4 18343584005857377723 15238133 3 16588014745132920056 15475509 8 17968101902216843150 16126227 98 12325114727939440358 21033648 29 18339354296320308299 21223535 225 18129945551534258637 21521721 280 13190638165094825742 235170 7 15554456210659480377 23559900 14 18271806877879428522 2838139 119 18131634457365546035 4144715 1 18191308392835601298 54076057 255 17095251332046747892 563151 40 13118299091668851000 6328613 192 18336837480293171532 6371380 46 18413107264780951874 653340 110 18189321382752697933 > 578.97 17.66 2.9 2.27 14.37 0.91 0.25 -2.81 1.25 -2.58 0.28 -1.14 1.84 1.7 > 1213.875 > 324.5 > 2 5 10 $$$$