56394528 -OEChem-04232418233D 54 55 0 0 0 0 0 0 0999 V2000 -4.2896 -0.8835 0.6557 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -2.9216 -1.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 2.9641 0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -0.0625 2.9994 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0289 -2.2270 3.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -0.9489 -0.9243 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 0.8760 -0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 -1.1911 2.4624 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7243 -1.1750 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.3114 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -0.5524 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 1.3656 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -1.8912 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 1.7634 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -1.6460 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8357 1.1787 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4361 2.4814 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 1.1448 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6443 0.6901 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -1.5328 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -1.5273 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -1.1816 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 -1.3004 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7724 2.2618 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8446 2.9536 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3146 2.3456 -2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 -1.2951 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -0.7296 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -2.2491 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 0.0827 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 0.7006 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 -1.0403 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -0.7027 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 1.6310 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 2.2788 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 0.3951 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 0.7467 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 3.2505 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7857 0.3743 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1909 1.2618 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 0.5437 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 1.4442 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -1.6482 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -1.6146 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6014 2.2343 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0664 3.9199 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9424 3.0732 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8911 1.4928 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 2.2275 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6902 3.2465 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 2.7217 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7651 1.8432 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 3.0538 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 -1.2206 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 54 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 56394528 > 1 > 1 137 96 150 125 73 146 163 130 152 47 144 64 168 105 37 41 109 75 71 63 142 95 86 164 140 162 128 46 100 110 127 32 93 90 120 154 161 156 157 36 89 106 77 123 124 167 65 151 153 70 66 133 78 72 129 99 62 13 79 159 119 160 83 112 81 56 114 44 27 84 54 111 42 59 60 3 43 11 38 61 69 149 134 31 92 104 135 101 97 113 20 132 55 58 18 50 4 136 91 49 158 121 116 94 98 24 117 138 29 6 12 76 74 139 28 147 40 88 67 115 107 51 82 2 143 155 68 10 166 48 165 52 141 108 9 26 53 126 57 85 33 145 131 21 87 35 39 103 30 19 148 118 22 17 122 15 16 34 45 102 80 23 8 25 7 14 5 > 25 1 -0.33 10 0.3 11 0.3 12 0.3 13 0.54 14 0.57 15 0.09 16 0.06 19 0.23 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 0.13 27 -0.15 3 -0.57 4 -0.52 43 0.15 44 0.15 5 -0.52 54 0.15 6 -0.66 7 -0.66 8 0.91 9 0.3 > 10.2 > 10 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 3 17 25 26 hydrophobe 4 1 17 18 19 hydrophobe 6 15 20 21 22 23 27 rings 6 6 7 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035C832000000001 > 71.4774 > 50.849 > 10673678 19 18131071502716400271 10692045 39 17023460829034775731 12633257 1 16515686701288793942 13540713 5 15768113193651433807 13673619 4 9871746897129234047 13690498 29 16700594909660199127 13911987 19 16845855677066814007 14123256 34 7853579019332872732 14251764 30 9295289443323835533 14556957 393 16486983847440975337 14739800 52 17896876561372177233 14767858 380 16415478234025577887 14931854 50 16917074360459041112 15064981 113 15984559866404606300 15238133 3 17676777530161349668 15537594 2 12973892550128537002 16994733 274 18412255126168047397 17492 54 16917345914361848159 19246450 95 14057264361015908781 19438510 23 18335699421360242217 20511986 3 17703782670228163278 20621476 21 10087633810894916077 20642791 239 17203601606316636635 20715895 44 18342738503164358332 21033648 29 18187652413978964310 21304303 64 17917162636988717721 21475661 188 18260554420104118933 23559900 14 17823155444195302583 24180151 46 15502930810559174101 2838139 119 18340202973859069165 2916195 48 18261397724422196231 312425 54 17458340862496765546 3633792 109 17775007852143143694 465052 167 11674886580116500167 5372103 7 18343579616928458397 54039377 194 11963381930766600800 58260988 114 7925644340280496559 6058803 2 15551944779487761087 636775 8 10737553987807814744 6691757 9 16660638596323213211 7970288 3 10953726816385522964 9896288 288 13046758194564484199 999808 66 11746926582079329024 > 521.08 19.44 3.37 2.1 0.55 1.34 1.49 26.23 -0.61 -0.92 -0.48 -1.73 -1.27 3.7 > 1052.794 > 307.7 > 2 5 10 $$$$