646328 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 8 8 8 8 7 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 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 14 14 14 15 15 16 16 16 17 17 18 11 14 11 12 13 18 9 10 12 7 8 11 19 9 20 21 10 22 23 24 25 26 27 13 15 16 28 29 17 30 31 32 33 18 34 35 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3.9132 2.5523 -2.1669 -2.8921 -0.6916 1.9086 1.5334 0.6753 0.4616 -0.3749 2.8042 -1.9768 -3.1062 4.8583 -4.4031 6.0236 -5.04 -4.0788 2.4944 1.1366 2.4027 0.9526 0.2191 0.8502 0.1543 -1.2652 -0.0336 4.3764 5.215 -4.8441 6.7668 6.5047 5.6795 -6.0706 -4.0787 -0.0689 1.7975 -2.3463 1.0131 -0.5701 -0.2112 -1.4939 0.572 -1.2632 0.729 0.6424 -1.1301 -0.2091 0.629 -0.3491 -0.2894 0.8767 1.6717 -0.47 -2.2084 -1.9775 1.5583 0.0223 -0.642 -2.2191 1.1712 1.3973 0.9339 1.5179 -1.2189 0.2132 -0.6174 -1.192 1.1472 2.6766 0.013 0.0483 -0.2028 -0.7371 -0.0275 1.2137 0.464 1.6769 -0.6008 0.5779 0.3637 -0.1448 -0.1956 -0.8043 0.2182 -1.1047 -0.0893 -0.6689 2.1057 1.1979 0.0053 2.0674 2.5113 -1.4161 -1.0378 1.0326 -0.2196 -1.7399 -0.2722 0.6838 -1.7298 -0.1774 -1.6205 0.0893 -1.065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DCB800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 26.0711 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17531241794743043297 106641 1 13407090218207661957 10759866 29 18115582639049469667 107951 10 18334301976056806166 11796584 16 12319735856414653685 11806522 49 10663819684858488900 12670543 26 18059861619226852316 12954195 1 17773609230139520248 13760787 19 18260826007823754722 13897977 58 18040154015865841213 14251731 8 18272091595550919254 14251752 14 18335141969450055070 14252887 29 12901542395465366216 14911166 2 17989487420213868970 15099037 51 18060139847118661838 15183329 4 18341057315942215580 1601671 61 18335419045737033564 17834072 8 18131073731930890548 18186145 218 18272647995563182808 18222031 100 13326863244976532784 19784866 140 17560807589167302474 19784866 240 13830134996490877228 19862831 5 17561361794345685323 200 152 15410898452818066842 20233049 118 18201147806444054944 20325693 3 18410574007159193671 204376 136 14707208837914582496 20645477 56 18408042905580064519 20645477 70 16702023114728519628 20871999 31 18338232773048780919 21637258 2 13542182737094309308 22079108 93 16081375188716811384 22224240 67 14129064728982762193 22713019 99 16630808807343685406 22854114 59 13623527952437330977 231179 274 18409163298900866752 23175994 123 17418098740671669072 23402539 116 15913335667208188472 23402655 69 18334013891541209904 23493267 7 18335699463893346395 23557571 272 18339650030957888159 23559900 14 17774720970134975280 25 1 18131062698107393283 26918003 58 10592041354063232889 296302 2 16226046682399838273 3004659 81 18337113372445568950 3009799 131 17632293463434934608 32948 21 18412827984637323028 347723 3 18343585123307919242 3545911 37 18410576184517643543 474 4 16877948277649355868 4990 188 17703791431069760830 56616090 163 18411141324741154519 633830 44 17749951184620718814 9971528 1 15697708272984510408 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 341.97 11.11 1.66 1.08 5.02 0.33 -0.25 -2.92 4.15 -0.85 0.16 0.71 -0.13 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 710.764 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 193.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 69 27 16 91 49 39 20 56 24 82 54 33 60 38 22 28 68 7 6 74 85 21 57 13 89 30 44 19 31 25 79 83 48 36 84 45 12 64 3 61 52 11 5 9 86 32 26 66 17 43 41 10 4 71 51 81 50 53 34 59 55 80 65 2 15 23 90 35 8 77 78 63 14 58 29 70 62 18 88 42 76 73 72 47 46 40 75 37 67 87 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.43 10 0.3 11 0.66 12 0.71 13 0.05 14 0.28 15 -0.15 17 -0.15 18 -0.01 2 -0.57 3 -0.57 30 0.15 34 0.15 35 0.15 4 -0.28 5 -0.66 6 0.06 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 4 13 15 17 18 rings 6 5 6 7 8 9 10 rings 18 0 0 0 0 0 0 0 1 1