24982676 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 17 16 16 9 8 8 8 8 7 7 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 2 2 2 2 3 3 4 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 21 21 22 23 23 24 24 25 25 27 27 28 22 5 6 9 12 20 27 26 19 21 18 20 33 13 18 34 20 28 14 15 16 17 16 29 17 30 31 32 19 35 36 22 23 24 25 37 26 38 26 39 28 40 41 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 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 37 38 39 40 41 4.384 -5.4602 -4.6512 8.6342 -6.0295 -5.8021 3.7355 1.2233 -5.8374 0.4411 -4.8126 -3.7229 -0.9471 -3.1492 -2.9088 -1.7613 -1.5209 1.412 2.8186 -5.1285 4.9546 5.3774 5.7749 6.6201 7.0177 7.4403 -3.9591 -4.1426 -3.7633 -3.3287 -1.3277 -0.9572 -6.0826 0.7819 2.9402 2.9565 5.4637 6.9641 7.6576 -3.468 -3.8028 2.3446 -1.1237 2.5455 0.7644 -2.2949 -0.8636 -0.5929 -0.1808 0.2603 -1.4781 1.8444 -1.228 -1.3946 -1.974 -0.5652 -2.0574 -0.6485 -0.8872 -1.2166 1.4821 -0.2323 1.097 -1.2248 1.4338 -0.8881 0.4413 3.5862 3.0511 -2.4921 0.0022 -2.6408 -0.1126 0.1055 -2.0402 -0.8623 -2.3027 -2.2658 2.4648 -1.6607 4.5083 3.5041 -1.0632 -0.1558 1.7882 1.1816 0.5003 -1.5489 -0.9277 -1.4889 0.7985 0.3163 -0.6947 -0.0168 0.2053 1.0128 -0.9352 1.1238 -0.8241 -0.5033 -0.0526 0.5288 -0.4053 -0.4055 0.1311 0.1307 0.6673 0.6672 0.6138 -0.6439 1.7439 -1.7602 1.932 -1.5748 1.7841 1.0935 0.9788 -0.089 0.1308 0.1379 1.0832 0.8893 -1.5654 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D349400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 59.0663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18409448055275315728 10087517 78 18411138022159249677 10299344 5 8718833097947099094 10554248 39 16343430497338326542 10666366 153 18130796617111227670 10670039 82 18410567397078126225 11101153 10 18340207505113006061 11315181 36 18113900489465131927 11477941 20 17917414450868813621 11761917 142 18199181798482483456 13073987 5 18335703810326695410 13167372 99 18411419493172944976 13403585 85 18412547604697801271 13668630 136 11674871187686785122 14251764 18 18187364350885989478 14598715 104 17917698103145660144 15021287 119 16805332084301589813 15183329 4 18259985977013963772 15348495 7 17532096171228490002 15419008 145 18261663802057799624 15604295 49 18059286699960122880 15876981 60 18340487876541176021 16126227 98 18058178216045282865 17686467 74 17987225811133125811 17913733 40 16226048851326649090 20281389 69 18410576171690751026 21033648 29 18130208438224114056 21130935 74 18334293141815487434 21236236 1 18411138022148479253 21315763 28 18408603682069440046 22122407 14 18339370768058237616 22956985 138 17399245634926029851 23569943 247 16516507916690698986 249057 25 18040724696296107252 25122255 55 11169914965696788520 2838139 119 18272364291525000948 3663271 9 18333729105145045770 4073 2 17458911569498960850 4144715 1 18336558161453613186 4197921 191 18115035211314104132 44555599 121 18187651332032353412 44802255 64 17561360682139261999 484985 159 12613047149392771481 5104073 3 18040999492678352514 6299153 45 18188208702400770368 636775 72 18341893004714461984 999808 66 12540699210864380008 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 540.1 22.62 3.23 1.26 32.74 2.66 0.06 6.25 4.37 -5.23 0.58 -0.7 0.28 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1126.039 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 12 65 109 57 68 26 84 101 27 40 112 123 79 69 87 82 120 97 42 62 119 98 78 39 117 114 99 70 14 35 74 110 77 6 126 48 61 25 92 96 38 118 122 86 46 15 104 41 29 3 102 9 128 111 19 115 56 95 36 89 37 44 125 50 76 113 100 22 124 81 73 34 10 20 59 108 67 52 7 64 54 94 80 31 66 23 116 85 32 60 8 106 91 107 75 90 53 63 51 103 45 71 11 43 83 105 93 28 17 49 88 47 5 30 2 72 33 24 58 18 21 55 16 121 127 13 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.18 10 -0.55 11 -0.57 12 -0.01 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 0.34 2 1.45 20 0.52 21 0.08 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.11 28 0.08 29 0.15 3 -0.08 30 0.15 31 0.15 32 0.15 33 0.42 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.15 41 0.15 5 -0.65 6 -0.65 7 -0.36 8 -0.57 9 -0.7 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 10 donor 1 11 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 3 11 20 27 28 rings 6 12 13 14 15 16 17 rings 6 21 22 23 24 25 26 rings 28 0 0 0 0 0 0 0 1 4