45484408 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 16 8 8 8 8 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 4 4 5 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 2 3 10 20 23 36 23 8 11 8 14 15 13 11 12 18 16 17 19 13 23 24 16 25 17 26 27 28 21 29 22 30 31 32 33 22 34 35 2 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 -5.546 -6.0044 -5.9894 2.9554 4.0259 1.0186 -1.0108 0.4326 3.1606 -3.8001 2.3637 2.5131 1.1273 -1.7123 -1.704 -3.1069 -3.0987 4.5624 3.0075 -6.015 5.1797 4.4009 3.2397 0.6108 -1.1911 -1.1746 -3.6326 -3.6186 5.2033 2.4199 -7.1058 -5.6188 -5.6195 6.2629 4.8743 3.4464 -0.1344 -1.3197 0.1053 3.187 2.6278 -1.262 -0.0674 -0.0468 -0.1626 -0.1085 -1.3221 1.076 1.1413 0.6129 -0.768 0.5923 -0.7886 -0.2625 -2.5524 1.2725 -1.5058 -2.6519 2.3375 2.0928 1.1617 -1.3 1.1339 -1.3344 0.6122 -3.4652 1.3164 2.1775 1.1488 -1.5793 -3.6261 4.0325 0.041 -0.6706 1.4069 0.812 -1.1135 0.1055 0.0137 0.0053 0.0023 0.0306 0.1042 -0.0995 -0.0986 1.0091 -0.9734 1.0177 -0.9649 0.0042 0.2054 -0.941 0.1065 0.2072 -0.2102 -0.1865 1.79 -1.7605 1.799 -1.7472 -0.0622 0.2855 -0.9708 -0.4766 -1.9509 0.1101 0.288 0.7318 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B6097800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.9957 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17531253811723894914 10411042 1 18121217576988868306 10595046 47 18341331188821693245 10693767 8 18200887184509779270 10912923 1 18060424633942393171 11405975 8 18410575110744463587 12107183 9 17837498453452014849 12166972 35 18059574659497842304 12236239 1 18131632274841911467 12403259 415 17603863399559497165 12616971 3 18201717358252502103 12730499 353 18263091061932434360 12788726 201 17417544565758485449 13009979 54 17845099459134459162 13140716 1 18264202694596288322 13167823 11 18413668015737075655 13533116 47 18411702101409170193 13583140 156 18267312113136656425 13760787 5 18343863321198144261 13782708 43 17531245037206416819 13785724 45 17839754663939455534 13878862 14 18264747957373835805 13911852 28 18048877399229225682 13955234 65 18410291441202631544 14170010 4 18409727370605734336 14341114 176 18412830157284405563 14739800 52 17274248569637940272 15238133 3 17131840837162164619 15250474 111 18129931395021631319 15788980 27 18409166598074059963 17349148 13 17417808414015151045 17834072 33 18412825806941308327 17844677 252 18335424543669569485 1813 80 18198071279074443350 18222031 100 18269839727324108506 18335252 98 18117002285430352851 18681886 176 18131626786222081298 200 152 18343297042386729139 20028762 73 18273210872239507438 20511986 3 17987780995247228981 20554085 129 17915171546185872576 20612939 158 18408608071631148012 20645477 70 18333447651442379746 20832881 197 18115304449733543338 21033648 29 17531516638179427285 21033650 10 15768957708448266906 21267235 1 18340774724343248614 21344244 78 18201143378765250968 221357 26 18261669272901531901 2255824 54 18411421726598312406 23081809 10 18060701706704193261 23402539 116 16559024961984481553 23522609 53 17844271686267729393 23557571 272 14764354812074831002 23559900 14 18412256221010369795 25147074 1 18201173065136381128 29717793 49 18060701658821379861 3004659 81 18272932708686940430 312423 11 18272101465069429841 350125 39 18410573950839692364 4015057 19 18409727404923216601 4073 2 18040721415310767267 42630746 31 18411417341394355656 46194498 28 17749111084696319902 465052 167 18341616984098206214 474 4 18264210390597810444 5104073 3 18271528688705725883 5281201 14 18186517683249920629 6025842 7 18336267937691356508 633830 44 17895185632251694235 67856867 119 18272364308404111952 8272917 22 18410014355740551870 90127 26 17894911815666142793 9971528 1 17894349994846074261 9981440 41 17693081282115655272 9999458 23 18187083971020762566 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.72 14.06 2.6 0.97 16 1.08 -0.05 -2.04 0.43 -4.85 0.08 0.91 0.18 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 981.687 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.2 Conformer RMSD 7 2010.05.05 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 5 4 2 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 1.2 10 -0.01 11 0.31 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.11 21 -0.15 22 -0.15 23 0.63 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 34 0.15 35 0.15 36 0.5 4 -0.65 5 -0.57 6 -0.62 8 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 23 anion 6 6 8 9 11 12 13 rings 6 7 10 14 15 16 17 rings 6 9 11 18 19 21 22 rings 23 0 0 0 0 0 0 0 1 1