70299147 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 9 8 7 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 12 13 14 14 14 11 13 8 13 25 5 6 15 16 7 9 10 17 18 8 19 11 12 20 21 22 23 12 24 14 26 27 28 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 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 1.955 1.6956 2.1968 -2.6535 -1.4287 -3.3329 -0.1881 0.9569 -1.5243 -4.5991 0.8612 -0.3794 2.4847 3.9559 -3.3613 -2.3996 -2.6406 -3.5852 -0.1803 -2.4852 -5.3289 -4.3784 -5.0597 -0.4536 2.9824 4.2834 4.5267 4.1402 2.5845 -2.4493 -0.1685 -0.4759 0.3329 -0.9435 -0.2948 0.462 1.7178 -1.7383 1.8468 2.4747 -1.5356 -1.8129 0.1134 -1.3448 -1.563 -0.078 -1.37 2.2187 -1.1336 -2.6317 -2.0585 3.5529 0.4529 -1.4493 -1.3114 -2.8892 0.3584 -0.2296 0.0943 -0.6419 -0.3762 0.6527 -0.2651 -0.0169 -0.2389 0.3753 0.1203 0.0093 -0.0124 0.1707 -1.2396 -1.2631 1.2358 1.2776 -0.378 -0.3214 -0.1725 -0.2173 1.315 0.1166 0.276 1.1488 -0.6159 0.1131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430AE0B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.4445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18408886213581647586 11680986 33 18341034238387368280 12032990 46 18411419466949889358 12346645 6 18195529418295937893 12553582 1 18413385440679291695 12824470 246 17532082796257478666 12841375 25 18409730647038131047 13140716 1 18341894030710336200 14252887 29 18043816596582785609 15442244 35 18412551998750324417 16945 1 18124022688084231381 20645477 70 18263910211455172951 20871998 184 17986103015959877502 20871998 22 18410009953029931569 21041028 32 18343305855559614849 21296965 67 18411136905135241851 21501502 16 18409740538311176257 21665056 4 16968862165327824222 22213442 358 18339919316748606958 23500284 5 18266742385345222211 23530152 11 17472423625983368429 23557571 272 17912928279922824350 23559900 14 17908129985773896418 23598291 2 17916584383565634631 2748010 2 18339624673196880364 3071541 250 18411707586209118260 3312278 4 18121216485375578446 33824 294 18121499317656984731 3421961 26 18338238266670577419 4416823 128 18409168800965164291 54173680 148 18050568434984431462 5493415 88 18410005503433185416 58807428 26 17766540723287697176 5902787 121 18262511498977102842 7364860 26 18340206417805453752 81228 2 17908695133911627904 8809292 202 18261957332268731451 9709674 26 17766273172542283782 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 269.99 6.34 2.98 0.7 2.58 1 0.01 -6.18 -0.89 -1.11 -0.22 0.24 -0.04 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 549.507 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 157.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 11 20 13 9 21 17 4 7 14 22 1 12 18 16 5 23 8 3 19 15 10 24 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.19 11 0.19 12 -0.15 13 0.57 14 0.06 19 0.15 2 -0.57 20 0.15 24 0.15 25 0.37 3 -0.55 4 0.14 5 -0.14 7 -0.15 8 0.12 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 10 hydrophobe 1 2 acceptor 1 3 donor 6 5 7 8 9 11 12 rings 14 0 0 0 0 0 0 0 1 3