36336 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 8 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 6 8 7 13 9 10 11 15 12 14 9 16 17 8 18 19 20 21 26 27 12 24 25 14 22 23 30 31 15 34 35 28 29 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2.2047 -0.1709 1.5435 -2.3871 -1.2206 3.2028 0.9177 2.2045 2.7751 0.947 -3.1825 -0.464 -1.4437 -2.4263 -2.5002 3.2704 4.1676 0.88 0.8453 3.0816 2.2275 -3.3823 -4.1433 0.9156 1.536 2.6177 3.5246 -3.0366 -2.1721 -0.9338 -0.44 -3.501 -2.3417 -1.4791 -1.5964 0.9143 2.0823 -1.6618 0.5946 -1.9178 0.0098 2.8861 2.1619 -1.3872 -2.8933 -0.5649 -2.9076 2.6558 -1.5679 1.5958 0.0557 0.2785 3.8689 3.0004 2.7437 1.9871 -1.0134 -0.2909 -2.9525 -3.7236 -1.421 -2.1294 -2.4643 -1.1311 -3.8841 -2.6728 2.0368 1.1528 2.9597 3.5278 -0.4171 0.3626 0.2963 -0.6659 -0.2355 0.055 -0.0947 0.2738 -0.3706 -0.1054 -0.4202 0.4646 0.0676 0.4429 0.3467 1.148 -0.3856 0.3864 -1.182 -0.0259 1.3555 -1.3993 0.0295 -1.1991 0.2967 -1.4544 -0.0784 0.5968 1.4139 0.3103 1.5351 0.2956 1.3353 -0.9848 0.7113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00008DF000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 35.282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410576218539719844 1420 336 18410576171347905146 14251705 54 18192716863030246865 14251711 518 17039507990899414595 14251745 187 18342168934734717440 2748010 2 17618506922639975672 2897 32 18193558856982599940 44154327 71 17619072724673506961 59345606 82 17906733961581122850 66348 1 18410855434363645768 8199 65 18410290324200086084 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.35 4.96 4.47 0.7 0.04 0.02 0 0.03 -0.37 0.27 0.38 -0.1 -0.04 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 524.964 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 172.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 2 10 14 12 16 15 5 6 4 8 11 9 3 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 15 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.28 15 0.28 2 -0.56 3 -0.56 4 -0.56 5 -0.56 6 0.28 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 15 0 0 0 0 0 0 0 1 1