PC-Compounds ::= { { id { id cid 70679965 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17 }, aid2 { 9, 4, 8, 9, 6, 10, 13, 5, 6, 18, 7, 19, 20, 21, 22, 8, 11, 12, 10, 14, 16, 23, 17, 24, 15, 25, 15, 26, 27, 17, 28, 29 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 6, below 18, parity any, 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 }, conformers { { x { { -5848, 10, -4 }, { 1745, 10, -4 }, { -24193, 10, -4 }, { -1298, 10, -4 }, { 11559, 10, -4 }, { -13608, 10, -4 }, { 21744, 10, -4 }, { 15665, 10, -4 }, { -8026, 10, -4 }, { -21502, 10, -4 }, { 35509, 10, -4 }, { 23191, 10, -4 }, { -3763, 10, -3 }, { -33745, 10, -4 }, { -43865, 10, -4 }, { 43209, 10, -4 }, { 37093, 10, -4 }, { -3443, 10, -4 }, { 111, 10, -2 }, { 1372, 10, -3 }, { -11735, 10, -4 }, { -17188, 10, -4 }, { 40232, 10, -4 }, { 18725, 10, -4 }, { -41676, 10, -4 }, { -35249, 10, -4 }, { -54551, 10, -4 }, { 5403, 10, -3 }, { 43255, 10, -4 } }, y { { 23467, 10, -4 }, { 1491, 10, -4 }, { -7481, 10, -4 }, { -12727, 10, -4 }, { -20607, 10, -4 }, { -17318, 10, -4 }, { -9604, 10, -4 }, { 2991, 10, -4 }, { 11394, 10, -4 }, { 5918, 10, -4 }, { -10919, 10, -4 }, { 14548, 10, -4 }, { -9777, 10, -4 }, { 12277, 10, -4 }, { 239, 10, -3 }, { 667, 10, -4 }, { 13292, 10, -4 }, { -13125, 10, -4 }, { -25723, 10, -4 }, { -27845, 10, -4 }, { -17865, 10, -4 }, { -27022, 10, -4 }, { -20683, 10, -4 }, { 24409, 10, -4 }, { -19719, 10, -4 }, { 22893, 10, -4 }, { 3984, 10, -4 }, { -83, 10, -4 }, { 22197, 10, -4 } }, z { { 26, 10, -3 }, { 1346, 10, -4 }, { -1636, 10, -4 }, { 4278, 10, -4 }, { 13, 10, -2 }, { -3436, 10, -4 }, { 752, 10, -4 }, { 416, 10, -4 }, { 712, 10, -4 }, { 251, 10, -4 }, { -71, 10, -4 }, { -844, 10, -4 }, { -1724, 10, -4 }, { 1177, 10, -4 }, { 12, 10, -4 }, { -1194, 10, -4 }, { -1599, 10, -4 }, { 15063, 10, -4 }, { -8371, 10, -4 }, { 9214, 10, -4 }, { -1422, 10, -3 }, { 142, 10, -4 }, { 56, 10, -4 }, { -1196, 10, -4 }, { -3056, 10, -4 }, { 2589, 10, -4 }, { 354, 10, -4 }, { -1847, 10, -4 }, { -2538, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367D9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 442194, 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 { 30736, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18410846668377956515", "10411042 1 16249128387364802583", "10608611 8 18409727352634762660", "10616163 171 18341333383081048455", "10967382 1 18410573989689167482", "11132069 177 18412537730256900928", "11471102 20 18409726253170412878", "11806522 49 18338513166136591391", "13140716 1 18337666524813515370", "13221675 6 18411417293406118310", "13380535 76 18409168822487694522", "15196674 1 18410575088958046215", "15442244 35 18194401078874304858", "15536298 74 18342176661328115598", "15775835 57 18411703183614282606", "16945 1 18338229345643578306", "17802600 8 18409725145369615200", "18186145 218 18259981565634294430", "19591789 44 18411418448910946755", "200 152 18131067129959553440", "20510252 161 18200876179880179441", "20645477 70 18340485573611003887", "21267235 1 18410865360043980119", "21501502 16 18267022752130485322", "22854114 111 18261111859445602994", "231179 274 17676757708760632287", "2334 1 18266458904634595426", "23402539 116 18342730832310446350", "23402655 69 18413106138966107908", "23463225 33 18409166597388283750", "23559900 14 18272088323366244248", "25 1 18335137592134899954", "2748010 2 18266464402308804834", "2871803 45 18336260167567932287", "335352 9 18266458698428621366", "34934 24 18411693309473926103", "4028521 119 18334570226949544557", "4340502 62 16877947118561931307", "474 4 17604716706561443372", "4990 188 18060146427071811086", "5104073 3 18410573976593211514", "528886 8 18411414037900016418", "537710 114 18410859884060859061", "57096353 35 18411698824248870951", "69090 78 18342454858986537534", "7364860 26 18269274569499118702", "77779 3 18411702088397622143", "8809292 202 18260833725689990691", "9709674 26 18412550907190704518", "9981440 41 17470165221127615536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33402, 10, -2 }, { 772, 10, -2 }, { 205, 10, -2 }, { 63, 10, -2 }, { 6, 10, -1 }, { 4, 10, -2 }, { 0, 10, 0 }, { 79, 10, -2 }, { 4, 10, -1 }, { -23, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -2 }, { -23, 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 { 756719, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1763, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.24", "11 -0.15", "12 -0.15", "13 -0.3", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.48", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.05", "4 0.3", "5 0.14", "6 0.26", "7 -0.14", "8 0.12", "9 0.71" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 3 cation", "5 2 4 5 7 8 rings", "5 3 10 13 14 15 rings", "6 2 3 4 6 9 10 rings", "6 7 8 11 12 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }