PC-Compounds ::= { { id { id cid 610479 }, 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 }, element { cl, o, o, 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, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 18, 30, 18, 5, 7, 19, 6, 9, 10, 12, 8, 11, 15, 18, 13, 20, 14, 16, 21, 22, 23, 24, 14, 25, 26, 17, 27, 17, 28, 29 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 50545, 10, -4 }, { -36589, 10, -4 }, { -15999, 10, -4 }, { -4, 10, -2 }, { 12729, 10, -4 }, { 23758, 10, -4 }, { -12691, 10, -4 }, { -24701, 10, -4 }, { 14744, 10, -4 }, { 36693, 10, -4 }, { -12708, 10, -4 }, { 21518, 10, -4 }, { 27679, 10, -4 }, { 38654, 10, -4 }, { -3673, 10, -3 }, { -24737, 10, -4 }, { -36747, 10, -4 }, { -25018, 10, -4 }, { -131, 10, -3 }, { 6421, 10, -4 }, { -3553, 10, -4 }, { 29325, 10, -4 }, { 12262, 10, -4 }, { 21071, 10, -4 }, { 2921, 10, -3 }, { 48669, 10, -4 }, { -46244, 10, -4 }, { -24759, 10, -4 }, { -46109, 10, -4 }, { -36725, 10, -4 } }, y { { -9425, 10, -4 }, { -23074, 10, -4 }, { -22702, 10, -4 }, { -3479, 10, -4 }, { 722, 10, -4 }, { -5862, 10, -4 }, { 3446, 10, -4 }, { -2913, 10, -4 }, { 11668, 10, -4 }, { -1536, 10, -4 }, { 16817, 10, -4 }, { -17582, 10, -4 }, { 15996, 10, -4 }, { 9393, 10, -4 }, { 4101, 10, -4 }, { 23831, 10, -4 }, { 17473, 10, -4 }, { -16873, 10, -4 }, { -13519, 10, -4 }, { 16865, 10, -4 }, { 21975, 10, -4 }, { -18619, 10, -4 }, { -16628, 10, -4 }, { -26815, 10, -4 }, { 24469, 10, -4 }, { 12884, 10, -4 }, { -519, 10, -4 }, { 34227, 10, -4 }, { 22944, 10, -4 }, { -32461, 10, -4 } }, z { { 8024, 10, -4 }, { -14, 10, -2 }, { -11022, 10, -4 }, { 1604, 10, -4 }, { -1207, 10, -4 }, { 4307, 10, -4 }, { 2369, 10, -4 }, { -773, 10, -4 }, { -9662, 10, -4 }, { 1391, 10, -4 }, { 6339, 10, -4 }, { 13363, 10, -4 }, { -12578, 10, -4 }, { -7051, 10, -4 }, { 55, 10, -4 }, { 7169, 10, -4 }, { 4027, 10, -4 }, { -4955, 10, -4 }, { 2797, 10, -4 }, { -14332, 10, -4 }, { 91, 10, -2 }, { 20955, 10, -4 }, { 1914, 10, -3 }, { 75, 10, -2 }, { -19199, 10, -4 }, { -9437, 10, -4 }, { -2451, 10, -4 }, { 10311, 10, -4 }, { 4656, 10, -4 }, { -4245, 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 "000950AF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 718352, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35578, 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 18335417976047239474", "10616163 171 18412827984036468943", "11578080 2 18046312405899718140", "12173636 292 18271805658140546581", "12236239 1 18333732403178495969", "12251169 10 18335702680871167440", "12403814 3 18113903737025001133", "12500047 106 18201430325086989328", "12553582 1 18055066829507695535", "13167823 11 18408604777502014562", "13538477 17 18411698789868195493", "13583140 156 17203312404756849386", "13760787 5 17167867448522874310", "13965767 371 17618802253345630128", "14178342 30 18338223874187695834", "15279307 12 18408888399514090931", "15375358 24 16486970674522823280", "15375462 189 18336834207459338331", "15442244 35 18335420106683321002", "15669948 3 18343018904420142551", "16752209 62 18201428199521607911", "17492 89 18410298033835856574", "1813 80 17387140767506827662", "18186145 218 16443062824524018704", "19050596 39 18408323285086887672", "19422 9 18335140916455268510", "19433438 48 18260820463315900464", "200 152 18334289911492820719", "20279233 1 16559031579927698148", "20600515 1 17846786161242653952", "20645476 183 18335983086817564399", "21267235 1 18335711528371974002", "21634736 98 18194406816881936812", "2255824 54 17894920637518231036", "23402539 116 18201991106651950429", "23557571 272 17703795786536247400", "23559900 14 17917438566961909372", "23598288 3 18411420648319148983", "23598291 2 18261114071248220278", "2838139 119 17314497142366946901", "312423 11 18187939412119814102", "34934 24 18188205399265263240", "474 4 17749961067235465684", "5104073 3 18408886256652400112", "573450 72 18410851053760748160", "58051976 100 18408325466777195815", "603831 33 18337951328094416182", "633830 44 16587746425767832388", "67856867 119 18336542841463640644", "6992083 37 18261680263802086989", "7097593 13 18190735332697840018", "7615 1 18334012817525280796", "77492 1 18333733524265167492", "7832392 63 18336267851528467588", "90525 40 18341334418225792775", "9709674 26 18131074783649680927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35558, 10, -2 }, { 859, 10, -2 }, { 242, 10, -2 }, { 106, 10, -2 }, { 386, 10, -2 }, { 46, 10, -2 }, { 4, 10, -2 }, { 4, 10, -1 }, { -82, 10, -2 }, { -185, 10, -2 }, { 13, 10, -2 }, { 48, 10, -2 }, { 0, 10, 0 }, { -201, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 757994, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1976, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 10, 6, 1, 7, 9, 5, 12, 4, 11, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.18", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.63", "19 0.4", "2 -0.65", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.5", "4 -0.6", "5 0.1", "6 -0.14", "7 0.1", "8 0.09", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 18 anion", "6 5 6 9 10 13 14 rings", "6 7 8 11 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }