53472153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 19 20 20 21 21 22 22 23 24 24 25 23 12 13 17 20 5 9 14 16 14 19 18 19 18 38 39 10 11 26 12 27 28 13 29 30 31 32 33 34 15 16 18 17 35 36 37 21 22 23 40 24 41 25 25 42 43 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -6.8373 5.5136 -2.0485 2.2766 1.2591 2.7031 0.6777 -1.4373 3.6635 4.223 3.7125 5.5892 5.1083 1.91 0.5542 0.213 -1.1076 -0.0636 1.9961 -3.3368 -4.3152 -3.6725 -5.6293 -4.9867 -5.9651 4.2907 4.2943 3.5371 2.9941 3.4189 5.9389 6.3345 5.8431 5.1095 -1.4166 -1.0223 2.5598 -1.8506 -2.0107 -4.0447 -2.9677 -5.2491 -6.9849 -0.4653 -2.7307 -0.208 0.0513 -0.7735 2.405 3.7404 2.7792 -0.5215 -1.1988 -1.4992 -1.8127 -2.0962 1.3616 1.3972 0.0522 -0.5044 2.6433 3.5558 -0.6147 -0.3623 -1.2817 -0.777 -1.6962 -1.4441 0.3476 -0.4783 -1.9923 -2.3116 -0.9936 -2.3654 -1.0403 -1.3304 -2.8542 -0.0476 -1.5924 4.4547 3.7016 1.9759 0.1589 -1.5166 -2.2164 -1.7731 -1.9176 -0.269 -0.1992 0.0646 0.3749 -0.3102 -0.0557 0.4985 -0.1546 1.1068 -1.3396 0.8212 -1.4816 -0.0196 0.2554 0.4898 0.8336 0.2308 -0.3048 0.0129 -0.9488 1.1911 -0.7324 1.4077 0.4459 -0.3922 1.9294 1.4293 -1.1719 -2.2664 1.699 0.5978 -1.7567 -2.2713 1.7831 0.9561 -0.5305 0.4707 0.7106 -1.8641 1.9809 2.3245 0.6282 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032FEB9900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.9596 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.101 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410015403712552464 10673678 19 17316213715998454820 11265709 11 18411421687600559520 11796584 16 17458058283117568818 12107183 9 18269852938806801769 12422481 6 17346043259820746607 12553582 1 18263660501766400906 12616971 3 17917158290497637715 12623949 98 17759268540655388355 12760667 363 18411983516319979955 13009979 54 18059592260047286449 13540713 5 18268172914609244400 13757389 114 17692839003095370548 13782708 43 17968944218624624795 13955234 65 18196938996302964520 14347329 18 16154531096756293759 14508225 48 18335706005434597076 14866123 147 18194688064547394097 15042514 8 18122351181402005664 15081414 286 18190185770600994565 15183329 4 17676485004228803495 17844677 252 18336269024534230059 1813 80 18200887196713646334 18222031 100 18343021082016339578 193927 3 18341058444912303610 20369508 70 18260828224258760714 20645477 70 18338239378855973955 20832881 197 18260267443047474779 21065201 7 16950837133201893691 21279426 13 18260258647529517221 21315764 119 16805600322564120615 2132832 1 18130515179613076545 21478907 32 18338518517444172704 221357 26 18334849529163582877 22393880 68 17822565114526547603 2303208 19 17749679592612131275 23536364 44 18189887635245117901 23559900 14 18334852870516055963 25147074 1 18268168529415772320 3004659 81 17749389244032741098 314173 85 18342178834402472874 340366 18 18342735273328333831 3421961 26 18411703226870099304 4339292 15 18200314287618205238 437815 12 18409443670514081335 5219985 13 17324369991726626556 5281201 14 18188208818570836397 59755656 215 18263927803583461220 7471813 234 18272647969783219145 77188 2 18410857655374233228 7970288 3 18410577245396704130 8863177 126 17897460590830519747 9841814 1 18261387880014243480 9971528 1 18343578577060446057 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.71 14.96 3.59 1.3 12.29 4.06 0.3 -14.24 3.81 -4.45 0.06 0.94 -0.72 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1033.45 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 56 174 129 105 58 24 32 181 30 151 33 62 35 163 59 159 177 63 101 140 82 66 173 161 92 135 170 176 89 175 20 108 53 172 55 19 9 115 27 114 87 166 71 85 141 80 152 65 44 150 158 178 70 98 128 119 46 109 64 162 40 134 8 23 165 88 132 73 120 74 142 94 180 125 110 100 76 52 38 81 91 31 116 146 127 171 67 29 43 54 22 34 97 45 136 133 169 60 86 26 139 112 148 179 107 130 102 96 113 131 61 111 164 68 95 122 42 123 84 90 83 51 153 10 104 117 157 168 48 4 103 156 17 2 149 121 41 49 77 106 37 47 167 3 15 69 160 144 6 21 50 137 147 143 39 72 28 36 99 18 7 138 93 155 14 75 124 11 57 126 118 79 16 12 145 5 78 154 25 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.18 12 0.28 13 0.28 14 0.11 16 0.11 17 0.46 18 0.41 19 0.47 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 3 -0.36 37 0.15 38 0.4 39 0.4 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.71 6 -0.57 7 -0.62 8 -0.9 9 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 8 cation 1 8 donor 3 4 6 14 cation 3 6 7 19 cation 5 4 5 14 15 16 rings 6 2 9 10 11 12 13 rings 6 20 21 22 23 24 25 rings 6 6 7 14 15 18 19 rings 25 0 0 0 0 0 0 0 1 5