11407796 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 8 8 8 8 8 8 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 30 30 30 31 31 31 13 20 15 27 17 51 22 30 28 31 29 61 10 16 23 9 10 13 14 11 15 32 12 33 16 17 22 15 19 34 18 35 20 21 36 37 38 39 18 40 41 42 21 24 43 44 25 45 46 26 47 48 28 49 29 50 52 53 54 55 56 57 29 58 59 60 62 63 64 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 8 9 10 13 14 1 1 9 8 11 15 32 1 1 10 7 8 12 33 3 1 11 9 17 16 22 2 1 12 10 19 15 34 2 1 13 1 18 8 35 2 1 14 8 21 20 36 2 1 15 2 12 9 37 2 1 17 3 11 18 40 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -0.6966 -0.6416 -4.7526 -3.6696 5.4785 5.5666 -1.4274 -0.6149 -1.2667 -0.2503 -2.6471 0.5721 -1.4984 0.6733 -0.1745 -2.3718 -3.5298 -2.8484 1.9287 0.6474 1.9672 -3.4483 -1.0728 3.1102 3.1987 -2.3046 0.4236 4.3319 4.376 -4.4074 5.3484 -1.4195 0.3671 0.6889 -1.6865 0.5547 0.4839 -2.0052 -3.3299 -3.8002 -3.4646 -2.784 0.9102 1.318 -2.9207 -4.406 -0.4061 -0.5395 3.0112 3.2418 -5.3403 -2.9161 -2.9284 -1.9971 0.7312 0.0468 1.2772 -3.8547 -5.3908 -4.5449 6.2743 4.9438 4.7754 6.3569 -3.3577 2.5711 -0.7409 1.1367 1.1096 -1.2336 -0.096 -1.0648 0.1694 -0.4464 0.4105 0.7738 -2.294 -1.6628 1.2458 0.8165 -0.8942 -2.1531 0.2489 -3.0947 -0.9427 1.5361 0.3662 0.9347 -1.4293 0.4981 3.4887 0.434 -0.7433 2.1094 2.3041 0.0129 -1.143 1.5229 -2.5269 -1.7053 1.2356 1.8483 0.817 -1.1111 -3.0354 -2.154 -3.8366 -3.2282 2.4924 1.7035 -0.3655 1.3234 1.8492 -2.3434 -0.1754 1.366 -0.4015 0.6366 3.4911 4.4911 3.2962 3.0526 2.2671 1.7328 -0.6356 2.1014 3.0684 2.7063 0.1163 -0.5773 0.4408 -2.2445 0.2753 -1.2114 1.8988 -0.2978 -0.9522 1.0875 -0.2246 0.5681 -0.3864 -0.9238 -0.7136 1.2498 -0.2796 0.2674 0.1369 -0.3445 -0.6144 -0.9177 3.2368 0.4309 -1.066 4.1164 -0.3469 -0.0176 -0.7647 -2.9851 1.0433 -2.0263 1.6704 1.353 -1.4465 -2.0155 -1.5942 1.3043 1.7812 -1.3212 0.0491 1.3608 -1.106 0.5111 -0.9027 -0.4108 3.7094 3.2166 1.0051 -1.6529 -0.0872 3.8511 4.0766 5.159 0.7012 -0.5715 -1.0044 -3.0308 -2.532 -4.0021 -0.914 2.0408 0.5073 1.1861 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AE11B400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 145.1708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 67.639 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18408599241220481748 10675989 125 17324618017719413485 107951 10 16878508917126409273 10863032 1 18261948532086626175 10948715 1 17677882449337560759 11112241 14 16197882851490340800 11115154 58 17345168071074796573 11578080 2 17679307364757100119 11582403 64 17460009839268744885 11725454 13 17604700063246296479 11961588 58 17823674435758920477 12035758 1 18336552732303318803 12236239 1 17346884437966676713 12403259 415 18409449171987392358 12969540 114 18263066769360213837 13140716 1 18338803294929474291 13224815 77 18272657852887647158 13583140 156 17748836236891147856 14142880 1 18202012014040778169 14787075 74 17703791469951618651 14790565 3 18268434525124847045 15840311 113 17630633170870348673 16945 1 18050003290498037231 17349148 13 17846781780576055734 200 152 17203605973781112998 20715895 44 18116697548283305924 21033648 144 18272371988586216276 21033648 29 18260263045248987380 21033650 10 17386576747446932900 21859007 373 17971168380386686940 22182313 1 18411138056218113054 23419403 2 17414977339288413955 23559900 14 18271806796855454342 238 59 18052243008325963894 3380486 145 18263938772270305480 350125 39 18266179624702625845 4340502 62 17842591516335527587 469060 322 18042703860408508971 5104073 3 18271812337205043554 9981440 41 18115303354548349370 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 597.77 8.94 3.1 2.47 9.58 0.35 -2.26 -2.62 2.63 0.12 0.84 -3.5 -1.41 2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.781 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.56 10 0.27 12 0.14 13 0.28 14 0.14 15 0.28 16 0.27 17 0.28 19 -0.14 2 -0.56 20 0.28 21 -0.14 22 0.28 23 0.27 24 -0.15 25 -0.15 27 0.28 28 0.08 29 0.08 3 -0.68 30 0.28 31 0.28 4 -0.56 49 0.15 5 -0.36 50 0.15 51 0.4 6 -0.53 61 0.45 7 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 5 1 8 13 14 20 rings 6 19 21 24 25 28 29 rings 6 8 9 11 13 17 18 rings 8 7 8 9 10 11 12 15 16 rings 8 8 9 10 12 14 15 19 21 rings 31 9 8 1 0 0 0 0 1 9