PC-Compounds ::= { { id { id cid 70596142 }, 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 }, element { cl, f, f, f, o, o, o, o, o, n, 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 }, charge { { aid 6, value -1 }, { aid 8, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 24, 24, 27, 27 }, aid2 { 20, 26, 26, 26, 13, 18, 10, 10, 25, 25, 12, 12, 14, 15, 16, 14, 17, 28, 24, 29, 30, 17, 25, 31, 20, 21, 22, 23, 26, 22, 23, 32, 33, 34, 27, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, 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, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 24494, 10, -4 }, { 53819, 10, -4 }, { 56011, 10, -4 }, { 64487, 10, -4 }, { 4726, 10, -4 }, { -43617, 10, -4 }, { -50786, 10, -4 }, { -49557, 10, -4 }, { -4218, 10, -3 }, { -4214, 10, -3 }, { -1909, 10, -3 }, { -3017, 10, -3 }, { -6718, 10, -4 }, { -7363, 10, -4 }, { -19421, 10, -4 }, { -29523, 10, -4 }, { -17798, 10, -4 }, { 16713, 10, -4 }, { 40673, 10, -4 }, { 26697, 10, -4 }, { 18708, 10, -4 }, { 38678, 10, -4 }, { 30688, 10, -4 }, { -12014, 10, -4 }, { -41059, 10, -4 }, { 53481, 10, -4 }, { -17739, 10, -4 }, { 1133, 10, -4 }, { -29613, 10, -4 }, { -14672, 10, -4 }, { -17229, 10, -4 }, { 11079, 10, -4 }, { 46502, 10, -4 }, { 32051, 10, -4 }, { -1303, 10, -4 }, { -11803, 10, -4 }, { -28361, 10, -4 } }, y { { -18134, 10, -4 }, { 10563, 10, -4 }, { 17292, 10, -4 }, { -1709, 10, -4 }, { -19644, 10, -4 }, { 17119, 10, -4 }, { 9416, 10, -4 }, { -2336, 10, -3 }, { -15436, 10, -4 }, { 1005, 10, -3 }, { 8042, 10, -4 }, { 2443, 10, -4 }, { -12401, 10, -4 }, { 62, 10, -3 }, { 21963, 10, -4 }, { -10575, 10, -4 }, { -17998, 10, -4 }, { -13347, 10, -4 }, { -583, 10, -4 }, { -11997, 10, -4 }, { -8311, 10, -4 }, { -5616, 10, -4 }, { -1929, 10, -4 }, { 31813, 10, -4 }, { -168, 10, -2 }, { 624, 10, -3 }, { 4228, 10, -3 }, { 5029, 10, -4 }, { 25455, 10, -4 }, { 21954, 10, -4 }, { -28152, 10, -4 }, { -9367, 10, -4 }, { -4534, 10, -4 }, { 1902, 10, -4 }, { 30379, 10, -4 }, { 49061, 10, -4 }, { 44252, 10, -4 } }, z { { 28535, 10, -4 }, { -19877, 10, -4 }, { 683, 10, -4 }, { -5442, 10, -4 }, { 5817, 10, -4 }, { -9984, 10, -4 }, { 9282, 10, -4 }, { -3015, 10, -4 }, { -22829, 10, -4 }, { 246, 10, -4 }, { 8017, 10, -4 }, { 1658, 10, -4 }, { 4453, 10, -4 }, { 9415, 10, -4 }, { 13457, 10, -4 }, { -3306, 10, -4 }, { -1908, 10, -4 }, { 2916, 10, -4 }, { -3499, 10, -4 }, { 12563, 10, -4 }, { -9936, 10, -4 }, { 9356, 10, -4 }, { -13146, 10, -4 }, { 4814, 10, -4 }, { -10092, 10, -4 }, { -6935, 10, -4 }, { -124, 10, -3 }, { 14572, 10, -4 }, { 15441, 10, -4 }, { 23368, 10, -4 }, { -5761, 10, -4 }, { -17605, 10, -4 }, { 16834, 10, -4 }, { -23221, 10, -4 }, { 3596, 10, -4 }, { -7272, 10, -4 }, { -31, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435362E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 793612, 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 { 50891, 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 { "10498660 4 18341894078033551834", "10670039 82 18410579483590727100", "10871710 139 18337116670126007217", "10906281 52 18053386501516674649", "11089746 13 18187363247174456806", "11640471 11 18114754737169807002", "12166972 35 17895758529254434652", "12236239 1 18260828198605215706", "12553582 1 18200300143789550615", "12788726 201 18410004425486182131", "13583140 156 16443065044938091643", "13782708 43 16917352558544822382", "14739800 52 18338501029044472824", "14790565 3 17911807873448803137", "14840074 17 18338530638116819041", "15183329 4 18339375067964111622", "15575132 122 18335990748781407373", "15961568 22 18198614639766949832", "20511986 3 18114169792372702485", "20715895 44 17465927278001550213", "21049683 271 18043812207384860223", "21133410 230 16094059425754240816", "21403212 168 7997152127023178079", "21792964 463 17386868131098409901", "21857420 4 15330903699287972230", "21864079 5 18118131277280917496", "22907989 373 18198047102434586501", "23402539 116 18342177782156538902", "235170 7 17417824932712644484", "23557571 272 17917997195756581807", "23559900 14 17986947449633606474", "255183 451 17553193712181016799", "2838139 119 18260830419234929780", "469060 322 18340225062949920803", "474 4 17603877701964071082", "59755656 520 17676496055216852666", "6823239 73 17704063010890221592", "7808743 9 18270404867104202728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50137, 10, -2 }, { 1217, 10, -2 }, { 325, 10, -2 }, { 172, 10, -2 }, { 935, 10, -2 }, { 337, 10, -2 }, { 35, 10, -2 }, { 107, 10, -2 }, { -442, 10, -2 }, { -339, 10, -2 }, { 29, 10, -2 }, { 95, 10, -2 }, { -66, 10, -2 }, { -241, 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 { 1073125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 28, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 39, 35, 34, 26, 19, 37, 12, 40, 32, 20, 21, 23, 17, 38, 4, 24, 36, 28, 13, 11, 15, 25, 29, 6, 8, 9, 33, 30, 14, 31, 18, 5, 22, 27, 16, 3, 10, 7, 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 { "35", "1 -0.18", "10 0.91", "11 -0.14", "12 0.13", "13 0.08", "14 -0.15", "15 0.28", "16 -0.18", "17 -0.15", "18 0.08", "19 -0.14", "2 -0.34", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.29", "25 0.98", "26 1.16", "27 -0.3", "28 0.15", "3 -0.34", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.34", "5 -0.17", "6 -0.52", "7 -0.52", "8 -0.9", "9 -0.9" } }, { 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 { 7, 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 { "10", "1 27 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 25 anion", "6 11 12 13 14 16 17 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 27, 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 1 } } }