49783004 -OEChem-04252407283D 52 54 0 0 0 0 0 0 0999 V2000 7.9772 -0.0876 0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -1.3508 -0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 1.5303 -0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 0.0656 0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 -0.4033 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 0.5215 0.6219 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 -1.3170 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 -1.5387 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -0.8302 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 -0.3348 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 0.3637 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1969 0.1691 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7489 0.6230 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -0.4910 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2535 0.7162 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 0.7775 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 1.8429 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -0.0349 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 2.0958 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 0.2179 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 1.2832 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 0.4509 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 -0.5116 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1509 0.3262 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9253 -1.5991 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0244 -0.7610 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9115 -1.7237 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 -2.2792 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -1.7702 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 -2.4103 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 -1.6533 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 -0.5656 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 0.5284 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 -0.5773 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 1.2401 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 0.6296 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 0.3802 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3370 1.6067 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4649 -0.0964 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7067 -0.2539 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6570 1.0504 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5767 1.4321 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 1.1552 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 2.4836 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -0.8734 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 2.9269 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 -0.4164 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3074 -0.4277 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2430 1.0728 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8408 -2.3461 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7925 -0.8581 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5923 -2.5697 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 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 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 49783004 > 1 > 1 23 59 24 15 45 50 71 48 70 73 19 37 44 41 53 75 69 35 72 78 79 38 10 7 11 60 81 13 57 14 32 67 36 42 63 31 80 12 76 55 22 66 74 8 30 46 34 51 58 47 26 52 43 4 65 33 61 68 49 64 27 82 56 18 62 29 6 20 21 3 54 77 17 40 16 5 39 9 2 28 25 > 35 1 -0.57 10 0.3 11 0.3 12 0.57 13 0.06 14 0.69 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.17 37 0.37 4 -0.66 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 -0.55 7 0.3 > 9.2 > 9 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 4 7 8 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A0DC00000001 > 72.2627 > 45.724 > 10076449 9 17704075109765549561 10162869 55 17240764029529789086 10429389 143 17167857552459496877 10577160 183 10953735660018650209 10591671 39 18272936007506588852 10595046 47 18261392191660300384 10674148 151 10879991346592431638 10883706 142 13479134580421840197 11273773 118 13326581718386154227 11315181 36 18113618981019882177 11724838 91 18260267452059278702 12089408 11 18335702720164137696 12373685 5 16153421775048797344 12730499 353 16988561273955842862 13885169 127 11600013136794634642 13914758 101 15213294206115815085 14118638 360 18272654498133223026 14251752 14 9799690402866859939 14251764 18 17749391472982967924 14251764 46 17967533475694660015 14344974 52 18201720704850027836 14429380 56 17313385660437865500 14444916 359 15482675679785948077 1454969 45 18410011039493003623 14933364 13 13326852240727020891 15142383 8 11097855199101539498 15461852 350 17967255295052889086 15728490 51 18410012169434003695 1577012 14 18336267829768879185 15979999 66 17968093149011022509 16120349 18 16805606997660145780 17686467 74 17967253130553480229 18335252 98 18202568371214514935 18608769 82 17918272077863632159 19427546 20 18340206272753330337 20105231 36 17132117952415098391 21049683 271 18341611546569701129 21095086 128 15339115749746045453 21150785 3 18260548926429470773 21267235 1 17704071802387965841 21365058 27 15769775762875177559 21792961 116 17489314062360115174 22224240 67 16443066106390671098 23424782 7 17847064376380650478 246663 6 16487257672795756748 24771293 8 17748832886532177900 249057 25 17676779690382674429 2747138 104 17704069612096693329 28498 318 10881395422772335016 34797466 226 16917066677179377256 395649 100 17458911547438711467 4325135 7 18335139803816048359 45377200 153 17059770134985225095 5381727 24 18413106148801267098 5385378 56 7853586737837801961 559249 180 7925620099385344401 59682541 35 18131345340988109338 6126387 218 10881399855141713342 636775 8 18343588473250827375 6673363 416 18272661147207698008 9862886 166 18260268564714622339 > 523.1 29.52 1.63 1.27 15.9 0.14 -0.02 -3.28 -6.67 -2.11 0.37 0.83 -0.01 -1.03 > 1104.206 > 290.3 > 2 5 10 $$$$