70345998 -OEChem-05052417463D 51 54 0 0 0 0 0 0 0999 V2000 3.1734 0.5317 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 0.3051 1.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 0.4876 -0.3843 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -0.5928 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -1.7396 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 0.0240 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -1.3536 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -0.4461 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -3.1243 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 1.0092 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 1.8402 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 2.3153 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 0.0297 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 2.7565 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -3.4882 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 0.1637 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 0.9022 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 0.3326 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5884 -0.1437 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7853 0.5949 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 1.0707 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8181 -0.9351 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9688 -0.0197 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1656 0.7188 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7573 0.4115 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 0.5411 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 -1.4649 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 -0.7268 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -2.0077 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 0.2562 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 -1.4135 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 -3.2820 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -3.8271 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 2.1243 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 3.0901 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 3.8167 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -3.3653 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -4.5313 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 -2.8590 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 1.9924 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 0.5237 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 -0.4802 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3480 0.8400 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 2.0587 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -1.5209 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4300 -0.2583 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7799 1.0545 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8320 0.5082 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2725 1.1155 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3471 -2.4523 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9184 -1.1394 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 70345998 > 1 > 1 67 97 48 117 144 45 57 75 54 120 78 148 91 95 63 136 124 51 49 145 108 130 107 80 58 89 40 99 34 53 36 121 12 127 131 133 68 129 20 72 119 15 43 118 111 88 147 149 64 62 13 112 125 19 55 39 33 86 56 22 102 7 151 106 135 41 150 42 138 146 77 140 143 142 123 25 30 6 109 115 79 101 134 139 70 100 18 113 83 74 50 110 98 103 66 60 126 26 61 47 59 105 28 132 11 87 44 93 31 81 16 29 90 141 96 137 21 65 27 84 82 2 71 76 94 122 92 10 114 37 5 116 104 38 14 73 85 8 9 152 69 153 35 46 3 17 24 128 4 32 52 23 > 41 1 -0.36 10 0.12 11 -0.18 12 -0.15 13 0.42 14 -0.15 16 0.09 17 0.42 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 0.33 34 0.15 35 0.15 36 0.15 4 -0.33 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.18 50 0.15 51 0.15 6 -0.2 7 -0.15 8 0.24 9 0.18 > 7 > 8 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 16 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 6 3 6 10 11 12 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0431650E00000001 > 69.9293 > 40.696 > 10050765 1 18049162464565811548 10906281 52 18271541874001921868 11135926 11 18410853240590555767 11524674 6 17312825995665258891 12011746 2 18334294266826977205 12107698 1 16200431368624129313 12236239 1 17847061099695305877 12838862 33 18337655473625246500 13140716 1 18193840564061780280 13914758 101 16988848267247805258 14251764 18 17846498140819653428 14856354 85 15357702989471171515 15131766 46 16228606487783478140 15183329 4 18272940427154433388 15849732 13 18408041818478513653 15927050 60 18334571356632698875 18681886 176 17774993627264141571 21267235 1 18335141960897192980 21403212 168 18411418397486974523 21781051 124 17895777169318014506 21792934 111 18410566289283012424 21792961 116 17676477307747311196 22224240 67 18272368672106604827 22311459 1 18409449185231146004 23559900 14 18129934714613904865 23569917 315 18340491166323750199 23569943 247 17915470389087486950 249057 3 18187366553956337932 3178227 256 18261121776683475273 335352 9 18410293635730524612 3383291 50 18408040714677537778 3552219 110 11746936447777574583 4017518 198 17775573048454899022 404807 14 15548302041366309886 4073 2 18267019639118160786 5104073 3 18265612281314243744 5265222 85 15792309192407426736 59755656 215 18335138657714141950 59755656 520 18410006663560263023 6009941 240 17822296816171748250 6138700 20 18410292501932965655 6371380 46 18412259566668431088 > 559.51 22.26 2.53 1.05 9.19 1.47 -0.11 -1.23 -2.38 0.32 -0.13 -1.03 0.02 0.1 > 1223.244 > 303 > 2 5 10 $$$$