66882271 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 44 45 46 47 8 8 8 8 8 8 7 7 6 6 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 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 15 16 17 17 18 19 20 20 21 24 25 25 25 26 26 26 27 27 27 10 14 22 26 23 27 22 23 24 16 24 36 11 37 38 11 12 13 12 17 18 28 22 29 30 19 20 16 19 23 21 18 31 32 33 21 34 35 25 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 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 44 45 46 47 0.2391 3.662 -0.8183 3.1911 -3.1164 -5.46 -4.1531 5.3166 3.0927 1.4961 4.0295 1.826 3.4192 -0.8359 -2.0181 -3.0399 2.4328 3.6996 -0.9162 -1.8576 -2.9597 3.403 -2.071 -5.255 -6.2478 3.6796 -0.7384 1.1095 4.3984 2.6887 2.1808 4.4199 -0.1369 -1.799 -3.7045 -4.1623 5.9784 5.5807 -5.7659 -6.6272 -7.0861 3.8947 4.4656 2.7028 -1.243 -1.1787 0.3172 -2.8404 2.8257 1.5672 2.0435 1.6147 -0.4595 0.5344 -0.5279 -0.6278 -2.2631 -1.1026 -1.2082 0.5007 -2.0089 -0.0441 -0.3053 -2.7377 -2.1576 -0.8958 -2.2701 -1.4184 1.8562 1.111 0.4143 1.53 4.167 2.7028 -0.8444 0.3408 0.5358 -3.559 -2.5373 -0.7199 -3.1359 -1.6922 1.3335 -0.8852 0.2576 2.4947 1.4988 1.4159 4.8379 4.2806 4.4285 3.5608 2.4651 2.9491 0.0651 -1.8255 1.9403 0.2928 2.065 -1.9471 -0.2559 0.3485 -0.6514 0.1322 0.2667 -0.7186 -1.5746 -0.01 0.7508 -0.1622 1.0504 1.1174 0.8269 -0.9232 -0.999 -0.8977 1.6385 -1.1109 -0.9004 -1.3267 2.8084 -1.4512 -2.0405 -2.393 1.7156 1.8376 1.5646 -1.5773 -1.732 0.3726 1.0254 -0.2284 -1.0829 0.1248 -1.5932 -2.1626 -0.5739 -0.9088 2.3546 3.7813 2.9498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC8ADF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.5438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 17987523611185550426 10673678 19 18409450268037645717 11640471 11 18410586093033972022 12156800 1 12603145084616497472 12166972 35 18266167353617317514 12236239 1 18339632344172319527 12403259 327 14490474235339380174 12788726 201 17846227643811260009 13583140 156 17822302253368346731 13878862 14 17750773541629395231 13965767 371 17189257094031491218 14251764 38 18188208689506053309 14468879 13 17604435218367527573 14787075 74 18266468783492620811 14931854 50 18201449120165193932 16110190 28 8140994602135487348 19026451 147 17988634224934229152 192875 21 18341611473733844882 20511986 3 18270384070940815348 20715895 44 18265325110994529541 21033648 29 16588032324518341534 21133410 221 15830286603695536160 21133410 90 17770467916465591408 21298829 104 18409163286301353732 21315764 21 18187645820798333364 2132832 1 18196361533728428634 21864079 5 18197242358754307282 22122407 14 18188498956591885733 22956985 138 10810443855791278577 23379529 103 8392905390074754821 23557571 272 16630240316492387090 23559900 14 18060143124300625982 2838139 119 17968648338284729957 3298306 158 17483938742478468649 465052 167 9438536073612903743 474 4 18334296457276557834 495365 180 16588304938904025315 57724786 102 17313107496828023964 5895379 119 17987818323514873676 6034566 193 17681014077075338973 6609424 69 16176001040515527080 9981440 41 17902510729588569538 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 510.47 11.33 3.94 2.01 8.31 2.53 -0.92 4.32 5.17 -4.5 0.15 0.88 1.66 -3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1084.702 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 78 69 54 66 60 12 64 2 9 61 74 35 59 70 39 22 80 38 3 36 26 41 27 46 84 45 11 31 47 20 72 51 37 77 62 16 67 58 34 30 40 8 75 29 33 79 57 63 5 43 28 65 48 76 18 71 83 56 24 49 21 10 82 55 44 53 14 15 23 32 4 19 50 42 7 17 13 73 52 81 25 68 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.17 10 0.08 11 0.1 12 -0.15 13 0.2 14 0.08 15 0.09 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.66 23 0.63 24 0.57 25 0.06 26 0.28 27 0.28 28 0.15 3 -0.43 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.4 38 0.4 4 -0.57 5 -0.57 6 -0.57 7 -0.55 8 -0.9 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 6 14 15 16 19 20 21 rings 6 9 10 11 12 17 18 rings 27 0 0 0 0 0 0 0 1 9