62281 -OEChem-03292411523D 56 58 0 1 0 0 0 0 0999 V2000 -3.9988 -2.7998 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -0.3625 -0.3616 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 -0.6450 0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -1.0550 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -0.5666 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 -0.5468 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.9080 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 -0.8902 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -0.6542 -0.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3832 0.0049 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -2.1720 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 0.7846 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -1.5702 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 0.2194 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 -0.9353 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 1.4122 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 1.3919 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -0.7750 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 1.4070 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5989 -1.9635 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 2.7765 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 2.7564 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1138 -0.5765 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6183 1.6053 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 3.4487 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5439 0.6136 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -2.1519 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 0.5209 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -1.0087 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -0.9756 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 0.5424 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -1.9984 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 -0.4918 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -0.4568 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -1.9793 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -0.2309 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 -0.5833 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 0.9874 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -2.6779 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 -2.6810 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 -2.3917 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -0.2754 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6614 -0.3529 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 0.8904 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 0.8548 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 -1.7036 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 2.1842 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5723 -1.4656 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 -2.5694 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6057 -2.6403 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 3.3148 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 3.2789 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 -1.3483 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9532 2.5317 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 4.5107 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 0.7681 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 17 22 2 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 2 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 62281 > 1 > 1 38 43 45 69 11 36 68 47 37 48 50 5 35 63 27 13 26 32 65 18 4 8 62 6 60 61 33 21 66 49 67 59 9 52 64 14 2 40 22 17 57 3 51 24 39 56 55 29 12 19 15 25 20 46 58 53 28 7 44 10 31 23 16 41 34 54 42 30 > 32 1 -0.57 10 0.14 12 0.12 13 0.57 14 -0.14 15 0.06 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.48 4 0.3 44 0.15 45 0.15 46 0.15 47 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 7 0.27 8 0.27 9 0.27 > 8.2 > 6 1 1 acceptor 1 2 cation 1 20 hydrophobe 6 12 16 17 21 22 25 rings 6 14 18 19 23 24 26 rings 6 2 4 5 6 7 8 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000F34900000001 > 91.666 > 30.447 > 10 15 18261401013903291881 10076449 9 17561070437746446989 100830 39 18410291389695133160 10290309 65 18059862705785812375 10369192 42 17060347339707565541 105312 117 17418091001446641564 10595046 47 18335417976374618530 11101153 10 18263927802987375453 11315181 36 13045944607605311527 11991303 11 17489305360519023894 12107183 9 17903066734126433026 12107698 1 18339078293111060473 12166972 35 18337111267342128480 12403259 415 17703501168948743560 12422481 6 17968094175808431684 12596602 18 18113333111320924328 12633257 1 14202269049234636993 13073987 5 18335419032852294162 13167372 99 18408602540420236888 13583140 156 18201709639800931031 13631057 29 18410570730178664363 13785724 45 17833544593229861586 13911987 19 16917344806122967181 14118638 360 18409728439430592442 14150022 121 17917723392350955505 14856354 85 18341054137018375799 14933364 13 18409449198300488694 14950920 106 13263267444374681669 15183329 4 18334010580469694976 15338160 23 18130518453111366049 17844677 252 18409171034690913176 17980427 23 18113344106326556093 19489759 90 18335138700041199298 20281389 69 18341610434874050712 21033648 144 18266455395831171893 21033648 29 17632281368200335584 21236236 1 18407758135936176257 21315763 129 18409729578055504524 21315763 191 11167938074113261872 21315763 28 18335137601268056210 21792961 116 17846219930234385050 220451 1 11383840381109706224 22956985 138 17254844594879704595 23081809 10 17676488337787738554 23559900 14 18191019212998258443 249057 25 17967822677676408292 2838139 119 18130498640073957000 34797466 226 17988935508859161604 350125 39 18413109493815724385 4144715 1 18409457968576780130 4197921 191 18261114110420111180 4325135 7 18412546543529961035 497634 4 18113891671860129447 5104073 3 18189340073753518178 54446538 1 18409729590893024520 5969126 39 18271515486440247559 6327066 14 18118396255610621421 9996256 80 18407758149306394290 > 519.24 18.62 2.96 1.18 25.72 1.75 -0.13 2.13 1.69 -5.38 -0.03 -0.54 0.24 -0.08 > 1091.553 > 290.1 > 2 5 10 $$$$