PC-Compounds ::= { { id { id cid 5311203 }, atoms { aid { 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 20, 23, 21, 24, 20, 8, 11, 13, 12, 14, 17, 16, 17, 9, 12, 26, 10, 27, 28, 11, 29, 30, 31, 32, 16, 15, 15, 19, 18, 20, 33, 21, 34, 22, 35, 22, 36, 25, 37, 38, 39, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 26, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { -19732, 10, -4 }, { 40142, 10, -4 }, { -56007, 10, -4 }, { 39644, 10, -4 }, { -263, 10, -4 }, { -208, 10, -3 }, { 16166, 10, -4 }, { 7359, 10, -4 }, { 20376, 10, -4 }, { 22017, 10, -4 }, { 7693, 10, -4 }, { 8817, 10, -4 }, { -13556, 10, -4 }, { -15753, 10, -4 }, { -20856, 10, -4 }, { 19793, 10, -4 }, { 3085, 10, -4 }, { -34464, 10, -4 }, { -24446, 10, -4 }, { 33663, 10, -4 }, { -42888, 10, -4 }, { -37902, 10, -4 }, { 54045, 10, -4 }, { -6409, 10, -3 }, { 59237, 10, -4 }, { 1922, 10, -4 }, { 1875, 10, -3 }, { 29132, 10, -4 }, { 26242, 10, -4 }, { 28405, 10, -4 }, { 6069, 10, -4 }, { 4482, 10, -4 }, { -31, 10, -2 }, { -38685, 10, -4 }, { -20926, 10, -4 }, { -43873, 10, -4 }, { 55297, 10, -4 }, { 59553, 10, -4 }, { -74223, 10, -4 }, { -6475, 10, -3 }, { -60707, 10, -4 }, { 69857, 10, -4 }, { 57866, 10, -4 }, { 53678, 10, -4 } }, y { { -27431, 10, -4 }, { 10972, 10, -4 }, { 2045, 10, -4 }, { -1684, 10, -4 }, { -1933, 10, -3 }, { 9972, 10, -4 }, { 20355, 10, -4 }, { -9411, 10, -4 }, { -16621, 10, -4 }, { -26912, 10, -4 }, { -31209, 10, -4 }, { 2484, 10, -4 }, { -18334, 10, -4 }, { 7378, 10, -4 }, { -5637, 10, -4 }, { 9017, 10, -4 }, { 20813, 10, -4 }, { -7225, 10, -4 }, { 18393, 10, -4 }, { 5556, 10, -4 }, { 3809, 10, -4 }, { 16594, 10, -4 }, { 7909, 10, -4 }, { 13765, 10, -4 }, { 14735, 10, -4 }, { -6632, 10, -4 }, { -22135, 10, -4 }, { -10417, 10, -4 }, { -22367, 10, -4 }, { -35304, 10, -4 }, { -34658, 10, -4 }, { -39071, 10, -4 }, { 28585, 10, -4 }, { -17155, 10, -4 }, { 286, 10, -2 }, { 25617, 10, -4 }, { -2936, 10, -4 }, { 11495, 10, -4 }, { 10501, 10, -4 }, { 18997, 10, -4 }, { 20335, 10, -4 }, { 12602, 10, -4 }, { 25577, 10, -4 }, { 11381, 10, -4 } }, z { { -8892, 10, -4 }, { 5562, 10, -4 }, { 7133, 10, -4 }, { -13548, 10, -4 }, { 279, 10, -4 }, { -5184, 10, -4 }, { -13003, 10, -4 }, { 7707, 10, -4 }, { 11305, 10, -4 }, { 163, 10, -4 }, { -252, 10, -3 }, { -1097, 10, -4 }, { -3339, 10, -4 }, { -2382, 10, -4 }, { -51, 10, -3 }, { -6314, 10, -4 }, { -11954, 10, -4 }, { 2714, 10, -4 }, { -1367, 10, -4 }, { -5376, 10, -4 }, { 3979, 10, -4 }, { 1851, 10, -4 }, { 7113, 10, -4 }, { 8093, 10, -4 }, { 19588, 10, -4 }, { 16818, 10, -4 }, { 20678, 10, -4 }, { 13052, 10, -4 }, { -8834, 10, -4 }, { 3054, 10, -4 }, { -12774, 10, -4 }, { 4403, 10, -4 }, { -16239, 10, -4 }, { 4163, 10, -4 }, { -2637, 10, -4 }, { 2609, 10, -4 }, { 8015, 10, -4 }, { -1651, 10, -4 }, { 10656, 10, -4 }, { -1507, 10, -4 }, { 16177, 10, -4 }, { 21082, 10, -4 }, { 18902, 10, -4 }, { 28407, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00510AE300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 872292, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4069, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10493431 412 18411697698951614699", "10967382 1 18335708208541452959", "1100329 8 18265616657174060049", "11578080 2 17559953401570883090", "12422481 6 18116134603035626178", "12592029 89 18260558813602325025", "12633257 1 17167865300284937153", "12644460 14 18188504471097382803", "12788726 201 17687756355707686062", "12838862 33 18337656577854211637", "13140716 1 18117843419645357017", "13540713 4 17899125018968206828", "13544592 145 18200888309569138110", "14178342 30 18336823186467735446", "14739800 52 17774431698901248368", "14790565 3 18189632694149652749", "14863182 85 18188225216297023862", "14955137 171 18187091658801277568", "15131766 46 15866062314905963758", "15196674 1 18263367989018891253", "15209294 21 18341607144443675384", "15420108 30 18341600534347218414", "15536298 74 18339084782806534351", "1601671 61 18334298660298933228", "16945 1 18335140937692663383", "17980427 23 18195238039468119308", "1813 80 16732985284962801812", "19591789 44 18048330121795628879", "20739085 24 18046646524511439573", "21033648 29 18129933615835435608", "21267235 1 18190473665967892847", "21452121 103 18337953389652259930", "22182313 1 18042678399588631692", "22224240 67 18412256259448739041", "22956985 138 17316470705329661762", "2334 1 17614570658196279199", "23558518 356 17830174966912582766", "23559900 14 18190469246382904367", "25147074 1 17970632015890483164", "2748010 2 17972309612408599013", "335352 9 18336273387414031286", "34934 24 18409729568922173111", "350125 39 18194406588947762047", "4072396 5 18040149617608463416", "4340502 62 18343863303591234624", "465052 167 17022911167625914488", "5104073 3 18190749635498072961", "58807428 26 18334566958854199658", "59554788 170 18265899042962951486", "59755656 215 18336838493546523551", "7064713 232 18339633538436393952", "7364860 26 18338804403188902431", "7832392 63 18410578413263103887", "9862522 239 18188191135805513036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47607, 10, -2 }, { 1101, 10, -2 }, { 296, 10, -2 }, { 117, 10, -2 }, { 273, 10, -2 }, { 204, 10, -2 }, { 15, 10, -2 }, { -676, 10, -2 }, { 548, 10, -2 }, { -65, 10, -2 }, { -42, 10, -2 }, { -12, 10, -1 }, { -4, 10, -1 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1046054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2583, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "11 0.3", "12 -0.33", "13 0.54", "14 -0.02", "15 0.09", "16 0.14", "17 0.04", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.81", "21 0.08", "22 -0.15", "23 0.28", "24 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.66", "6 0.33", "7 -0.57", "8 0.48" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "3 6 7 17 cation", "5 5 8 9 10 11 rings", "5 6 7 12 16 17 rings", "6 14 15 18 19 21 22 rings", "7 5 6 8 12 13 14 15 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }