71002146 -OEChem-04252407143D 49 53 0 1 0 0 0 0 0999 V2000 -5.1509 -2.1330 1.7606 I 0 0 0 0 0 0 0 0 0 0 0 0 -6.1151 0.6805 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -2.3428 -1.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 3.1487 0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 -1.8293 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8048 -1.2963 -1.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 1.3449 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -1.5434 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 1.4840 -0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 -0.0261 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -0.3285 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 0.8723 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -0.3379 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 1.9310 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7240 0.9846 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 -0.8690 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 1.9457 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 -0.3987 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 0.8452 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 -1.2793 -0.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2003 -1.5759 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 1.5523 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.4891 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 0.7320 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9424 -0.6436 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 -1.7266 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -2.7966 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 3.2316 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 -2.8799 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 0.8667 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 2.8765 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -1.9388 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 1.7829 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 1.8149 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 2.4639 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 1.3479 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 0.4913 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 -3.7159 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 3.9973 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 3.5838 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -3.8555 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -3.0637 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4323 1.4457 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 0.8039 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 -0.1373 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 2.9625 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 3.4476 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 3.3623 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 -2.7654 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 17 2 0 0 0 0 5 26 1 0 0 0 0 5 49 1 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 28 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 32 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 33 1 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 26 29 1 0 0 0 0 27 29 2 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 71002146 > 0.8 > 1 2 > 38 1 -0.19 10 0.08 11 0.34 12 0.03 13 -0.14 14 0.08 15 -0.12 16 -0.15 17 0.62 19 -0.15 2 -0.43 20 0.67 21 0.31 22 0.42 23 -0.14 24 0.41 25 0.66 26 0.08 27 -0.15 28 -0.3 29 -0.15 3 -0.68 30 0.27 31 0.27 32 0.15 33 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.4 49 0.45 5 -0.53 6 -0.57 7 -0.28 8 -0.62 9 -0.81 > 2.6 > 13 1 1 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 cation 5 7 10 11 12 14 rings 6 18 21 23 26 27 29 rings 6 2 13 15 20 22 25 rings 6 7 10 13 15 16 17 rings 6 8 11 12 18 19 21 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043B682200000001 > 103.278 > 66.22 > 10462674 296 17331967633959431218 10595046 47 18411136913867523264 10673678 19 17751654375398390508 10835480 77 18261106383436407205 10906281 52 18340784675412714723 11135609 12 17896053186160964611 11135609 187 18263926721162233164 11227688 84 17908138030178992479 11374522 72 16662053749851840380 11443803 9 18188769578929986264 11524674 6 16056874741551423111 11963148 33 18336821017499812578 12107183 9 17618784652347280098 12166972 35 17968098599392254436 12236239 1 18334857199389506877 12516196 113 18273208694832467089 1361 2 18262521506884411772 13617811 41 18265326377673167780 13782708 43 16917342649748957735 14528608 73 18410016542042520180 14767858 380 18409451427177818100 14787075 74 18335138704589127370 14790565 3 18411704257604130480 14840074 17 18060702827031528503 15064986 266 18261401014499020209 15082195 135 18114754832155343292 15183329 4 18410575084663078943 15196674 1 18411698751229158274 15361156 5 18334857251699215383 15537594 2 18202281441576539070 15927050 60 17623564655128156196 16087824 20 18195806264232651809 16110190 28 18343025463146556875 16993427 108 16736339775298209514 17492 89 18125157135313901854 17844677 252 18339366270973907002 17857418 61 18341608192352651747 19319366 153 18261385668091209682 20028762 73 18342171112563685518 21236236 1 18341892940458120633 21267235 1 18341052925874053491 22149856 69 18271815605099759753 23522609 53 18129125396905433713 23559900 14 18338507651499219409 23569943 247 13182477503324583884 24771750 20 17464270691366096893 255183 451 18055076455062545982 3004659 81 18260827064818031250 314194 84 18341612654728629419 329604 57 18411138022037540562 335352 9 18340762642979826061 34797466 226 16415477199038751528 350125 39 18412544323306429065 4073 2 18113623404092814843 4325135 7 18409729564996308750 497634 4 18410012092056040269 504579 68 18408609141178206126 5104073 3 18341049614596551082 5109719 28 18057881553721439392 59755656 215 18410574032559881740 6086070 43 17203605991684104585 67856867 119 18336544933270358904 > 605.61 17.16 3.47 1.01 0.34 0.62 0 -3.46 -3.51 1.59 0.43 -0.71 -0.27 -0.55 > 1343.555 > 333.4 > 2 5 10 $$$$