58300360 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 8 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 11 4 7 10 10 15 5 6 9 20 21 8 11 8 12 22 13 14 23 16 15 24 17 25 18 26 27 28 29 30 19 31 19 32 33 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 1.3765 -1.6262 -3.0047 -0.5061 0.6334 -0.6792 -2.5098 -1.947 1.8254 -1.8906 0.275 -3.7188 3.0863 1.6579 -3.9019 -0.0134 4.1797 2.7513 4.0123 0.9478 0.3547 -2.4031 -1.1532 -4.4695 3.2352 0.6881 -4.8215 -0.15 -0.9093 0.831 5.1618 2.6215 4.8637 -2.5249 0.4252 2.3174 -0.3253 0.1881 -1.5523 -0.3089 -1.5429 0.6325 1.7267 -2.6243 0.3373 0.0861 1.5871 1.5943 -3.9546 0.4944 1.9953 1.4489 -0.5879 1.0238 -2.342 2.278 -0.17 -0.6534 2.0329 2.1162 -3.7781 -4.4116 -4.6357 0.0702 2.7401 1.7673 0.6101 0.341 0.4441 0.5899 1.3822 -0.0166 -0.4166 -0.6536 0.5499 0.7581 0.0123 -0.755 0.7892 -0.4533 -0.3161 -0.6962 0.0254 -1.2171 -0.9777 2.0927 2.0325 -1.2223 1.3582 -1.3496 1.5712 -0.652 -0.5608 -1.7662 -0.268 -0.5562 0.2127 -1.9969 -1.572 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037997C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.4807 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.479 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18342454868029996988 11640471 11 17968940928199069060 12173636 292 18339075016072080389 12422481 6 17687156726986414514 12500047 106 18341611581472049976 12553582 1 17329990712331459066 12592029 89 18336272270938883339 12788726 201 17829606511181029122 14181834 199 18053947242669521110 14790565 3 18195537119768697465 14840074 17 17897700125962995850 15475509 35 12102694555015840133 15775835 57 18040151846464582932 16752209 62 18268419308007614387 16945 1 18198057178089992954 17134986 127 18408324367318438996 18186145 218 17917433176182133360 18785283 64 18120390765038492387 19591789 44 18051692441401832627 19868273 293 18337954596717515536 20510252 161 18197782317410235105 20645476 183 18335135448814304982 21250096 35 10231758877063106757 21524375 3 18260544536967509217 22907989 373 17978237380278619150 23366157 5 18046347431521144307 23419403 2 16331959313594731459 23557571 272 17769366459459612976 25147074 1 17915170227450946769 298252 57 18334857242465709360 3060560 45 18335698304578950990 3091708 16 9266153480404873963 474 4 18260828146748648801 6138700 20 18123474878513339070 7364860 26 18126842686264261851 74978 22 18265616679002259468 81228 2 17548691241501771091 90525 40 18336267924300006680 9709674 26 18129106804502763542 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 375.18 6.69 3.4 1.08 1.98 3.51 -0.02 -4.99 1.58 -0.85 0.62 0.38 -0.19 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 826.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.4 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 17 21 22 20 5 16 14 19 4 10 15 9 7 18 13 3 2 8 6 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 0.4 11 0.6 12 -0.11 13 -0.15 14 -0.15 15 0.02 16 0.06 17 -0.15 18 -0.15 19 -0.15 2 0.29 22 0.15 23 0.06 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.62 31 0.15 32 0.15 33 0.15 4 -0.33 5 0.32 6 -0.09 7 -0.2 8 -0.15 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 3 2 3 10 cation 5 2 4 6 7 8 rings 6 2 3 7 10 12 15 rings 6 9 13 14 17 18 19 rings 19 0 0 0 0 0 0 0 1 2