68827603 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 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 11 15 6 9 11 10 16 21 26 28 7 29 30 8 31 32 9 13 14 12 15 15 17 20 18 33 19 34 17 22 35 19 36 37 25 26 23 38 24 39 24 40 41 27 42 43 28 44 45 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 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 1.0614 -1.0152 1.4009 -2.9143 0.3069 0.853 1.9939 3.1466 2.769 -1.7517 0.691 -1.7155 4.4509 3.6908 -0.7422 -3.6202 -2.8933 5.3865 5.0085 -0.6423 -3.3712 -4.8653 -4.5451 -5.3085 0.456 -0.6687 1.4797 1.3585 0.4492 0.0323 2.181 1.7745 4.7427 3.4279 -3.1833 6.4154 5.7493 -2.7718 -5.4452 -4.9377 -6.2529 0.5288 -1.4971 2.3459 2.1303 -0.9385 1.1033 1.0319 0.669 -4.1135 2.273 2.9784 2.0589 0.9517 -0.0128 0.1062 -1.149 2.2144 -0.028 0.4405 -0.0421 -1.1688 1.2347 0.1217 -2.1027 1.8677 0.498 2.3725 1.6554 -1.9734 -3.1809 -2.9129 -3.9547 2.8975 2.0213 3.9724 3.0632 3.075 -0.8981 -1.9211 1.3331 -0.6328 2.3822 -0.0264 3.3029 2.0842 -1.1471 -3.3391 -2.8309 -4.713 1.7219 2.3846 0.4734 0.1358 0.6161 -0.1092 -0.8522 -0.6081 0.1534 0.4158 1.2072 -0.3635 -1.051 0.4901 1.3952 -0.8298 -1.1495 -0.7172 0.0477 -0.333 0.6841 -1.2647 0.271 -0.7372 -1.1758 0.537 -1.1238 -0.2185 0.6957 -0.7897 -0.4348 -1.921 -1.6436 1.0794 -1.8711 -1.0521 0.2988 1.4222 -2.0164 0.663 -1.0544 -1.8788 1.2217 -1.7702 -0.1381 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A39D300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0876 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.861 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18340212989153305783 11370993 70 18341330084519258772 12035759 4 18058454209550991962 12173636 292 18194957676317569703 12363563 72 16199602405798003208 12422481 6 17834926725872360458 12592029 89 18411144614728080491 12788726 201 17612301257670457938 133893 2 17983595017067894779 13544653 18 11383839293808097981 13941206 138 18334856151386338298 14117953 113 18337950066207539606 14713325 29 18263371442014491435 14790565 3 18408887330220676316 14840074 17 18044345303031508178 15163728 17 18261970599232701341 15439362 3 18337392613042130108 15463212 79 18191295190380062760 15664445 248 17767412275078562759 16752209 62 18128530651493144642 167882 2 18337958861625360646 17138139 8 17773857839883654655 1813 80 17832691379941547683 19315092 285 13757806841378697812 20642791 178 17984701109134090315 20691752 17 18122359981626471234 20775438 99 16115389934027263007 21033648 144 18041270067123089325 21033650 10 17487087563687652432 22907989 373 17833276693562436223 23366157 5 18191863414717217563 23419403 2 17755904906751762459 23559900 14 17271438003148062287 244849 19 17680459679044934209 25147074 1 17773307947395866129 3298306 158 18343017804623886119 340366 18 18187932853926663476 350125 39 18265337385879393707 38695281 34 18408885126833173426 4017518 198 17988926661733798702 4058900 60 18261684692113627654 4280585 95 17695632853282472822 469060 322 16534839364989823592 474 4 18409444752724734711 6034566 193 18191328132689916092 6138700 20 18341051796994253430 9981440 41 18410009974510510843 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 9.47 4.29 1.39 0.42 4.17 0.4 -8.38 -3.18 -1.24 -0.51 0.29 -0.07 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.769 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 43 93 42 75 95 68 90 3 82 53 27 37 33 73 20 88 81 71 18 89 101 87 21 24 67 72 52 15 85 97 55 100 32 49 99 16 28 6 65 80 47 34 91 54 23 86 61 102 66 63 40 4 35 58 51 57 92 45 59 2 77 60 62 7 39 94 5 44 50 8 19 25 31 76 29 26 74 56 30 79 17 96 14 36 46 84 22 11 83 64 13 41 98 12 70 48 9 78 69 10 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 -0.24 11 0.63 12 -0.05 13 -0.15 14 -0.15 15 0.65 16 -0.2 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.18 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.16 3 -0.48 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 0.3 7 0.14 8 -0.14 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 acceptor 5 3 6 7 8 9 rings 5 4 10 12 16 17 rings 6 4 16 21 22 23 24 rings 6 5 20 25 26 27 28 rings 6 8 9 13 14 18 19 rings 28 0 0 0 0 0 0 0 1 1