54726191 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 9 9 8 8 8 8 8 7 7 7 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 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 20 21 21 24 24 24 25 25 26 27 27 28 28 29 29 26 30 11 15 16 20 43 22 23 11 12 16 14 17 19 23 24 44 14 31 13 18 32 15 33 34 35 36 37 38 17 20 39 40 41 21 42 22 22 23 25 45 46 26 27 28 29 47 30 48 30 49 1 1 1 1 2 1 1 2 2 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 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 11 3 14 8 31 2 1 12 8 13 18 32 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 -4.8974 -7.3918 5.4001 3.9035 1.3597 -1.1465 -1.8097 4.6322 2.0608 -2.5738 4.2903 5.9431 7.035 3.2042 6.5666 3.6551 2.2468 5.8583 0.7718 1.2167 -0.338 -0.1777 -1.6311 -3.9259 -4.8501 -5.2924 -5.2662 -6.1511 -6.125 -6.5676 3.9539 6.2091 7.2484 7.9642 2.9289 3.5809 6.3597 7.3338 5.1332 6.8285 5.54 0.7389 2.2923 -2.3244 -4.2692 -3.916 -4.9282 -6.4953 -6.449 1.7953 0.2902 -2.0594 2.3575 2.8712 1.7309 -2.3049 0.2242 -0.7461 -0.3665 -1.1792 0.7142 -0.3386 -1.6439 -1.6934 1.1636 0.6338 1.1819 -1.2401 1.5093 -0.492 0.9783 -1.157 -0.8 -0.5078 0.7956 -1.5415 1.0651 -1.272 0.0313 -1.2604 1.592 -0.4179 -0.0416 -2.6781 -1.6663 -1.7027 -2.4488 1.9959 1.5523 0.3763 -2.3189 3.0946 0.5675 -0.2813 -1.8718 -2.5613 2.0797 -2.0765 1.1323 -2.5963 -0.1787 0.3936 0.2162 0.486 0.3878 -0.136 0.4854 1.4345 -0.3944 -0.5976 -0.4073 0.562 -0.9031 0.2213 0.3659 -2.0558 0.63 0.3583 0.6406 0.4942 0.7984 1.7054 0.5586 0.3318 -0.2804 -0.734 -1.346 -1.5729 -1.4358 0.0048 0.6667 -0.9052 0.3162 1.5937 -1.9785 -0.7062 -2.1628 -2.4028 -2.7252 0.7444 0.0755 1.7451 2.6077 1.9356 -0.1167 -0.9107 -1.9997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03430E2F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.8797 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 17530967994419034549 10554248 39 18259988163242430430 10693767 8 18271803485029903038 10763959 59 18113619018672586636 10835480 77 18261959660663498588 11089746 13 18412827997057942946 12166972 35 17846217791045325273 12236239 1 17704076200381404610 12838862 33 18410850002453986272 13668630 136 17060344032445409317 13782708 43 15482682242827999132 14068700 675 17917992754539034152 14931854 50 18187940443603490262 15064981 113 17702934822241031493 15082195 135 18187655751422235180 15142383 8 17385437722705459190 15183329 4 18411979152854564811 15475509 35 14261087428668911748 16988056 13 18263643021271391076 16994733 274 15719683164217834812 17349148 13 16988572337643689923 17780758 139 8862944983794465127 18681886 176 17988635320098395963 190975 80 10519979370658354021 19958102 18 18334295353158167767 20028762 73 17846499210282770238 21150785 3 17418093239008271688 21236236 1 18340212882122027553 21279426 13 18334017206797130722 21424621 283 15357696379342559337 21623969 137 10159701299977954231 221357 26 18409728448284004852 2215653 11 18411421717549305514 23522609 53 18055669215782523576 23559900 14 18339924912774665057 23576562 1 18115306825325166655 24771293 8 18272933843355372952 3004659 81 18187370913796568674 335352 9 18410298021277209774 3663271 9 11169913875244470285 4015057 19 18341898549464110673 4058900 60 17603587400386995355 4340502 62 13183026203072011412 474113 269 17677320603940438578 5758199 1 7853566916215083910 59755656 215 18334861597984845498 6328613 192 18113905978285403028 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 558.55 20.45 2.25 1.45 6.65 0.42 0.68 -1.45 11.47 -1.34 -0.19 2.02 0.09 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1217.578 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 302.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 44 50 70 88 76 43 27 10 58 54 29 13 87 39 81 89 56 67 84 46 65 24 41 30 38 57 92 32 59 20 28 77 23 7 31 66 49 86 75 4 62 45 14 11 12 60 79 53 90 85 55 52 3 22 18 63 78 16 72 64 51 74 33 8 17 83 69 9 82 5 25 35 71 36 91 80 21 42 15 93 94 73 98 68 37 2 101 19 26 96 34 47 97 6 40 48 95 100 99 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.19 10 -0.73 11 0.58 12 0.3 14 0.37 15 0.28 16 0.62 17 0.11 19 -0.05 2 -0.19 20 0.09 21 0.03 22 0.54 23 0.62 24 0.44 25 -0.14 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.19 4 -0.57 42 0.15 43 0.45 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.53 6 -0.57 7 -0.57 8 -0.66 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 cation 6 25 26 27 28 29 30 rings 6 3 8 11 12 13 15 rings 6 8 9 11 14 16 17 rings 6 9 17 19 20 21 22 rings 30 2 2 0 0 0 0 0 1 6