65394 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 17 17 8 8 8 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 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 17 17 18 18 14 19 7 11 16 29 16 7 8 9 10 16 20 21 12 22 13 23 14 15 13 24 25 17 18 26 19 27 19 28 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 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 1.964 5.5361 -0.0508 -3.557 -3.6254 -1.9985 -0.8697 -2.3363 -2.826 -0.5686 1.2727 -2.5247 -1.3962 2.2907 1.5395 -3.2314 3.6155 2.864 3.9021 -1.4283 -2.8515 -3.7099 0.2998 -3.1696 -1.1633 0.7449 4.4262 3.0727 -4.1359 -0.458 -0.1501 -0.4365 -2.9915 -1.3584 0.3742 0.595 -0.9981 1.4419 1.8835 -0.3695 2.7304 2.9512 -0.3721 -0.3015 -1.7671 -0.3044 -0.2337 -0.2352 -1.5875 -0.9307 1.2844 2.0749 3.5616 3.9541 -0.3098 -0.3053 -0.1823 -3.4901 2.8475 -1.1728 0.6177 -0.5436 1.032 -0.5209 0.2684 -1.0025 -0.8687 0.7099 0.218 -0.4271 0.3622 1.1559 -1.1393 -0.0516 0.7244 -1.5707 -0.639 -1.1714 -1.9689 -1.481 1.3341 -0.6968 0.708 -1.8792 1.4501 -2.6363 0.0717 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FF7200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.9875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17703498892283825420 10764073 3 11436111524471191075 11543360 7 18411427206981649188 11640471 11 17750520563781953836 12173636 292 18051124788127179581 12236239 1 17749108855117721084 12363563 72 18267286815742801303 12553582 1 18336539542812712987 12714826 92 17988646276601931746 12788726 201 18260545607026172433 13009979 54 17823960257026347930 13538477 17 18188762838696444600 13583140 156 17844786141476197434 14787075 74 17827352490858286312 15669948 3 18262228924557245089 15842332 3 17750219323354788706 16752209 62 18335124393864020675 16945 1 18339633426598633785 17357779 13 17987777718672485853 1813 80 18198348540471822079 18222031 100 18128809936258360079 200 152 17385726927895568707 20645476 183 18117555129003986293 20871999 31 18342449297505237893 21061003 4 16487255473767148464 21452121 199 18120361314537589813 23402539 116 18408326596722983366 23493267 7 18269552749792262448 23557571 272 18273500048202485460 23559900 14 18200307694436398398 23598288 3 18114738231826811827 23598291 2 17459739333364494098 23598294 1 18408880711659515011 238078 22 18042412489853288003 2748010 2 18127947875976089689 474 4 17023198093480470380 4921388 177 18271816657229752564 603831 33 17894625976311686626 6049 1 17775276171149691016 621550 5 17703518791035918184 633830 44 14332555825955077552 7615 1 17604693483367058920 77492 1 17749381517006156792 81228 2 18271797983197414969 88987 49 18266442227192228200 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 377.14 8.19 2.5 1.73 6.81 0.56 1.05 -2.22 -2.6 -4.71 -0.07 1.66 -0.3 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 793.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 42 57 12 59 55 46 69 18 52 64 65 56 54 8 50 70 71 53 61 47 39 25 62 51 38 44 22 36 19 5 3 48 72 33 26 40 49 35 11 4 41 29 7 34 6 66 24 60 31 30 10 68 14 45 63 37 23 21 9 43 32 16 13 27 28 20 2 58 67 17 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 0.66 17 -0.15 18 -0.15 19 0.18 2 -0.18 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.17 4 -0.65 5 -0.57 6 -0.14 7 0.08 8 0.2 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 16 anion 6 11 14 15 17 18 19 rings 6 6 7 9 10 12 13 rings 19 0 0 0 0 0 0 0 1 1