56639569 -OEChem-03282420543D 50 53 0 1 0 0 0 0 0999 V2000 4.0778 -1.1015 -1.5545 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -1.9289 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 -0.5627 2.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8896 0.3440 0.1679 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.6117 -0.9681 -0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 -0.9532 1.5019 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 -1.0086 -0.1123 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4863 0.2681 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 -1.1402 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8846 0.0209 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 1.6481 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9999 1.5640 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -1.4367 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6379 2.9201 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -1.3033 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -1.1993 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -1.2759 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.0392 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -1.0541 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -1.1647 -1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 0.4118 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 0.6290 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -0.3732 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 1.8401 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 1.4132 -1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6991 2.8320 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 2.6184 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 -1.8680 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 1.1399 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3772 0.2002 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -2.0955 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -1.1115 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5183 0.8578 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8716 -0.2730 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1955 1.9706 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1026 2.4166 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 -0.4745 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3403 1.2088 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3617 0.8476 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3583 3.3031 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3271 3.6507 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7289 2.8388 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -1.2146 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -1.3875 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 -1.1912 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -1.3310 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 2.0273 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 1.2683 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 3.7677 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 3.3871 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 23 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 46 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 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 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 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 56639569 > 0.8 > 5 3 28 11 78 83 60 52 115 23 71 129 117 112 56 120 63 55 114 37 79 6 66 42 103 45 107 39 72 22 33 101 80 2 54 91 70 109 100 18 29 77 99 68 121 74 32 14 111 31 69 97 25 16 106 110 48 84 19 53 12 125 81 105 4 57 104 21 126 122 92 113 58 95 67 93 1 123 10 86 82 13 76 75 15 24 128 46 20 102 127 85 35 30 44 96 124 50 26 108 17 119 116 40 43 87 9 59 8 7 36 64 98 94 73 65 27 90 62 118 88 89 41 47 38 49 34 51 61 > 33 1 -0.2 10 0.27 11 0.27 13 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 0.1 22 0.09 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 37 0.37 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.3 8 0.27 > 6.4 > 10 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 15 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 7 1 6 18 19 21 22 23 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0360405100000005 > 84.68 > 50.76 > 10 15 15574716915123247431 10319926 262 13551183365065184391 10554248 39 18129367221107558127 10693767 8 12679185981342382940 10816530 90 18201718444642514057 10906281 52 18410581695092650547 11408170 132 15912770475878080969 11475781 23 16845282852250317082 12422481 6 15864056681227789446 125118 31 18412266108383871913 12596602 18 17603865628484006875 12661589 4 11097848563319591256 12778500 126 18259700104433899424 12895837 130 18342458171392597581 13533116 47 17385997343906642034 13668630 136 11743830345246954541 13782708 43 8214144049578518591 14216079 64 8790879667310575345 14251757 52 18410295792157904945 14251764 30 8935002568598990687 14347332 77 11311791560888604691 14528608 73 16917069983739614870 15082195 135 17632303349869661288 15183329 4 15554452877348029859 15188451 53 11241975889178220463 15348495 7 15719392866797827921 15352257 5 9007057972356695293 15475509 35 10881396560717388780 15840311 113 17967813817253626647 16994733 274 18412261723549109353 18222031 100 10951758682335323355 1979834 28 16226045583257884946 19958102 18 14692576528387155933 20028762 73 9223242840250454892 2026 5 10879730748793377221 20567600 247 10663833970078211612 20642791 268 17168709785909380190 20691028 202 18335426755583300373 21424621 283 18336551538935412891 21521239 73 13183021821503619532 21637258 2 9511465515562091543 21792934 111 15864065439572701071 22061861 79 14476965596683393289 22122407 14 18263085577296705608 23081809 10 18410845586383996383 23569914 152 14258010882917202177 2748736 6 18412539908180009365 2838139 119 18342733039686382753 29717793 49 13182745839969746618 3383291 50 12757158978773235057 3472631 163 18337110180656834750 3680242 22 17675922105756785860 3918712 181 18060133258328444984 44249763 50 17560503063559991685 465052 167 12324231781325427182 504579 68 15554453972670009905 5104073 3 16009602411103077731 5718773 13 8574426509631403789 59682541 52 15841558444113685460 6289498 60 18191027790835251185 6712543 237 15430330122670763057 6898599 12 17775281724969803119 > 532.82 21.94 2.66 1.81 38.31 2.11 -0.19 21.42 -0.06 0.28 0.2 -2.63 -0.4 -1.47 > 1136.68 > 296.5 > 2 5 10 $$$$