60339047 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 8 7 7 7 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 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 14 22 9 10 11 6 12 42 11 17 15 17 7 8 33 9 34 35 10 36 37 38 39 40 41 13 14 43 44 15 16 45 46 18 19 47 20 21 48 21 49 23 24 50 25 26 27 51 28 52 30 53 31 54 29 55 29 56 57 32 58 32 59 60 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 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 48 49 50 51 52 53 54 55 56 57 58 59 60 6.3078 -1.0699 3.0577 -3.2646 -5.0249 1.6789 0.7347 1.2678 -0.7234 -0.1898 -2.4096 3.9955 -2.7842 5.4288 -4.1441 -1.8723 -4.5375 -4.5571 -2.3124 -5.4866 -3.6564 7.5192 -6.6028 -5.2899 8.1533 8.1181 -7.5227 -6.2097 -7.326 9.3862 9.3511 9.9851 1.5761 0.8437 0.9891 1.8931 1.3972 -1.3657 -0.8932 -0.3081 -0.4622 3.2159 3.857 3.8528 5.5518 5.6351 -0.8179 -5.6038 -1.6115 -4.0083 -6.7795 -4.4355 7.6914 7.672 -8.3908 -6.0581 -8.0421 9.8801 9.8209 10.9458 1.3782 -0.1762 0.292 0.5481 -1.0449 0.5929 0.2773 -0.2171 0.5381 0.0498 -0.4876 1.0137 -1.8201 0.6659 -2.0558 -2.885 0.202 -3.3771 -4.1954 1.279 -4.4414 0.795 1.1442 2.4572 1.0292 -0.0328 2.1875 3.5006 3.3658 0.4356 -0.6264 -0.3922 1.6652 -0.7755 0.8829 0.0233 -1.2895 0.2056 1.6131 1.0825 -0.6102 0.5629 2.0981 0.7772 -0.4204 0.9535 -2.722 -3.5964 -5.0207 -5.4615 0.2429 2.5898 1.673 -0.2191 2.0837 4.4174 4.1782 0.6182 -1.266 -0.8531 -0.051 0.4536 1.2868 0.098 -0.3151 0.9061 2.0682 -0.3267 1.6874 -0.7016 0.1916 0.4406 0.0448 0.8096 -0.2155 0.147 -0.153 -0.3685 -0.0104 -0.2615 -0.2684 -0.3167 -1.0869 0.4587 -1.5368 0.6329 -1.1921 0.3535 -0.472 -1.8073 0.3624 -0.8576 0.6883 2.3627 2.9466 -1.1931 -0.1279 2.5121 1.5503 -1.0527 -1.5344 2.2573 0.5377 -0.6198 0.7018 1.8477 0.353 -0.5711 0.069 -0.3923 -1.669 1.118 -2.2802 1.6053 -1.8364 0.9158 -0.554 -2.7572 1.104 -1.0677 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0398B36700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.924 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11891328764618454224 10050765 1 18194959866946946336 10165383 225 18411696548976968017 10369192 42 14707204409550177322 10411042 1 17906167710001481807 10864689 126 18201432597895166898 11135926 11 17417822733125262775 11181472 205 18261117310508642636 11200772 48 18409731772319615171 11408170 132 18408608089750761244 11411753 3 17843952861410958920 11621639 183 17459472144583997733 12013929 112 18337677412988277116 12120059 9 17203317906921406694 12841400 136 17203894081084251696 13540713 4 17772735311426153441 13757389 114 18410006646591033021 150020 25 18060421331439609448 15065858 18 18273495694503183608 15152005 290 18410290269257451197 15230672 131 18411412908872822034 15276724 80 17458897146502707108 15419008 91 17988065795373315488 15439362 3 18195245521374683087 1577012 14 17603861218027431720 15890870 6 18338794517098119533 16992610 120 18409451358252801117 1768 4 14562536202255590436 19841028 212 18339642236753477474 20505436 4 17967807215941842531 20721686 146 17387119876976051533 21057603 95 17696201305309942305 21792961 116 17918277545224689417 21814621 53 18059005215933931160 23522609 53 17894635863996418836 23559900 14 18201996655137559339 23576562 1 18262236758367343661 24771750 20 18198337356709929575 249057 3 18411418423178033832 3986486 107 15840982253963956017 4017518 198 18342734101203039495 4107672 100 18409449219195277906 4144715 1 18194396925556618632 44280117 145 18265051525899336118 44389302 135 18261944156813145698 44802255 64 18334573521801468151 44880568 143 18338517564484289720 4625314 4 18411421726862089236 5028188 123 18335425708027459900 5265222 85 18267585900196227850 57527295 17 16701738234354478715 58083652 198 15267057086709842778 58902169 19 17967254226423671260 59682541 35 12035453835356185044 6009941 240 18343866623695685598 6691757 9 18412832378541899721 9831232 110 18272660056828492742 99344 41 18409729565640542806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.75 30.64 4.16 1.3 79.6 4.14 -0.13 -17.21 12.27 -13.51 0.49 1.56 -0.43 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1381.109 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 32 66 94 44 5 26 55 27 8 62 28 41 45 80 79 86 64 29 89 95 65 85 9 90 72 30 59 83 48 76 71 70 87 51 18 36 73 22 58 77 60 14 6 23 24 92 52 54 17 11 69 39 33 12 67 31 82 20 81 34 4 84 13 53 47 40 43 74 91 57 88 7 16 21 10 56 42 2 61 68 37 63 78 3 15 25 50 75 46 38 49 19 93 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.36 10 0.37 11 0.41 12 0.27 14 0.28 15 0.31 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.84 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 4 -0.62 42 0.36 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 3 cation 1 3 donor 3 2 4 11 cation 3 4 5 17 cation 6 13 15 16 18 19 21 rings 6 2 6 7 8 9 10 rings 6 20 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 6 4 5 11 13 15 17 rings 32 0 0 0 0 0 0 0 1 1