58246184 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 8 8 10 10 11 11 12 12 13 13 15 15 15 14 7 15 9 5 6 8 9 7 16 17 7 18 10 11 12 19 13 20 14 21 14 22 23 24 25 1 1 1 3 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 4 5 6 8 9 3 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 -4.9484 3.5105 1.083 0.8955 1.8812 1.6566 2.5155 -0.5995 0.9996 -1.2645 -1.2793 -2.6093 -2.6242 -3.2891 4.0725 2.5123 1.4353 1.5678 -0.7506 -0.7974 -3.1152 -3.1428 4.9165 4.4646 3.3547 -0.9825 -1.4057 3.2247 0.6255 -0.1506 0.0452 -0.6323 0.214 2.0686 -0.0264 0.0841 -0.3964 -0.2857 -0.5261 -1.8564 0.4717 -0.9294 0.1416 0.0784 0.2833 -0.5788 -0.3787 -2.51 -1.0228 -2.4502 -0.0002 0.5481 -0.156 -0.0379 -0.934 1.132 0.3506 -0.0282 -0.1035 -1.2307 1.1828 -1.222 1.1915 -0.0108 -0.6817 -1.5816 -1.5646 2.2104 -2.1822 2.1352 -2.1666 2.1423 -0.4386 -1.2758 -1.2596 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0378C42800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.1117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 13110959842805281051 11578080 2 17773852281975174905 12251169 10 15841545275717653186 12707595 3 18260544524188271218 13296908 3 18336818711106440820 13538477 17 17416968528986744365 13581323 91 16845576417770845235 13675066 3 17703787024971593011 14252887 29 18342171159675788074 15906896 17 17686343066516996544 16945 1 18265332987658867712 1813 80 18129395838490020502 18186145 218 17603854638142678765 19026448 5 18199752608668192783 200 152 17968380040104340602 20339313 130 18412827988541939092 20361792 2 18412542085448554710 20559304 39 17131562733597780209 20645476 183 17700980100624142909 20645477 70 18263358243553746695 20671657 53 18409167696921056088 20711985 344 18048024173889472544 20871998 22 18340764862781254180 21296965 67 18410571751974334968 22112679 90 18125468357075602272 2255824 54 18341053041874814492 232386 152 16773794835268459023 23419403 2 13350672017475798008 23532345 12 18202849842391818641 23559900 14 18338231678211636531 31174 14 18262233455890342645 3286 77 18260264179104314647 42 15 17346882238949040247 465052 167 18340778125846629423 6049 1 17894898664296967445 7364860 26 18267021833181946880 74978 22 18337393845929709675 77492 1 17774727570755877777 81228 2 18048025269217169144 83771 10 18341895156334275514 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.71 7.15 1.94 1.21 3.47 1.69 -0.02 -5.1 0.15 -2.09 0.27 0.29 -0.12 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 634.256 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.3 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 3 -0.56 4 0.43 5 0.14 6 -0.29 7 -0.06 8 -0.11 9 0.38 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 4 4 5 6 7 rings 6 8 10 11 12 13 14 rings 15 1 0 1 0 0 0 0 1 1