49778557 -OEChem-04192409413D 51 54 0 1 0 0 0 0 0999 V2000 -7.3235 3.6399 -1.3452 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -2.5874 -1.1246 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 -0.0274 0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 3.1020 -1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 2.8297 0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 0.6712 -2.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -0.5071 2.9846 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 -2.5712 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -0.4422 -0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -1.0024 1.2923 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9434 1.1757 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 1.8322 -1.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5143 2.0119 0.3204 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9385 1.0071 -1.3766 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5480 0.6463 1.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0014 -0.2922 -0.5538 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7873 0.7473 2.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -0.9811 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -1.3557 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -2.5949 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -1.1408 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 -3.6231 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -2.1601 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -3.3844 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 -1.9359 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 -0.6872 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3400 0.4419 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 1.7574 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 0.2061 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 2.7824 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5284 2.4420 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0565 1.3360 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 2.5462 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 1.6109 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3378 0.0260 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 -0.9510 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 1.0023 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 1.4881 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 3.6077 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 2.3004 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 0.1407 -3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3968 -0.4179 3.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -0.1627 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -4.5818 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -4.1830 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 -0.5436 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 -1.5858 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 -0.4161 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 1.9943 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6917 -0.7987 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 3.8119 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 14 1 0 0 0 0 6 41 1 0 0 0 0 7 17 1 0 0 0 0 7 42 1 0 0 0 0 8 25 2 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 46 1 0 0 0 0 11 29 1 0 0 0 0 11 31 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 45 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 M END > 49778557 > 1 > 1 31 64 15 27 26 57 12 69 16 5 43 46 35 6 19 44 49 59 41 52 33 13 58 40 20 9 53 56 47 61 29 2 39 60 22 10 65 4 45 67 37 7 30 36 25 11 28 21 63 18 48 50 68 51 23 17 38 62 32 54 24 14 34 55 3 66 8 42 > 42 1 -0.18 10 -0.73 11 -0.62 12 0.28 13 0.28 14 0.28 15 0.28 16 0.46 17 0.28 18 0.2 19 0.23 2 -0.08 20 0.04 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 0.54 26 0.44 27 -0.14 28 -0.15 29 0.16 3 -0.56 30 -0.15 31 0.49 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.37 49 0.15 5 -0.68 50 0.15 51 0.15 6 -0.68 7 -0.68 8 -0.57 9 -0.57 > 7.2 > 17 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 5 2 9 18 19 20 rings 6 11 27 28 29 30 31 rings 6 19 20 21 22 23 24 rings 6 3 12 13 14 15 16 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F78F7D00000001 > 73.8951 > 86.371 > 10556698 54 17059485215528963857 10883706 89 17823123541515286106 12422481 6 17821734922727267909 12661589 4 10375860862319967372 12975358 362 18043836212011026885 1361 4 10159682591570301381 13782708 43 13623521394064436034 13878862 14 18270112409990931894 14251764 30 8718826492260959131 14790565 3 18267595786830674086 14904385 31 18408038498733103269 15728490 83 9006516999687773845 19053607 189 18338798901536847649 19246450 95 17753017576606224570 20058555 10 18410860966883325613 20691028 202 18128831750724207137 20715895 44 18343019982573017482 20775438 99 12823304524621354972 21033648 29 18115317674945247203 21196832 93 11599707515570035701 21302155 148 18336554888403385237 21599406 157 14189295928839806833 21859007 373 18191022309485302974 21968339 14 15482671278320227346 22033318 11 17603587396055234180 22122407 14 17750809919891783737 229767 8 10591173861487097973 23559900 14 17560255621799679422 23569914 2 17057777867392495752 2748736 6 18410853257274461509 2838139 119 18413671301265757399 312425 54 16153710954838140571 3459 39 18201434809207166906 376196 1 18341624680822512575 3862424 121 13182152156016664037 3918712 181 18343580754783809225 44249763 50 17632005459638747423 5104073 3 17530966933546677986 5219985 13 18341618122496687335 6371009 1 18056763126292209067 7918774 8 7925913668857526419 9849439 229 18410860987804378119 9980921 177 17387129759157326425 999808 66 11674875580678719555 > 593.53 20.54 4.5 1.97 15.5 0.44 0.6 -22.95 2.99 2.65 -1.87 -3.14 -0.84 1.28 > 1264.143 > 332.7 > 2 5 10 $$$$