PC-Compounds ::= { { id { id cid 57475900 }, 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 }, element { s, f, f, f, f, f, f, f, f, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 15, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 14, 14, 15, 15, 15, 16, 17, 18, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 12, 13, 16, 16, 16, 17, 17, 18, 18, 20, 20, 20, 19, 19, 21, 22, 19, 23, 24, 17, 18, 20, 25, 26, 27, 23, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -396, 10, -3 }, { 3527, 10, -4 }, { 10918, 10, -4 }, { 19, 10, -1 }, { 29688, 10, -4 }, { 40481, 10, -4 }, { 22277, 10, -4 }, { 42151, 10, -4 }, { 41027, 10, -4 }, { 23642, 10, -4 }, { -16326, 10, -4 }, { -897, 10, -4 }, { -6179, 10, -4 }, { -37218, 10, -4 }, { -36947, 10, -4 }, { 8458, 10, -4 }, { 2151, 10, -3 }, { 29396, 10, -4 }, { -29504, 10, -4 }, { 34057, 10, -4 }, { -32971, 10, -4 }, { -49794, 10, -4 }, { -49623, 10, -4 }, { -32359, 10, -4 }, { -30353, 10, -4 }, { -23932, 10, -4 }, { -40764, 10, -4 }, { -57201, 10, -4 }, { -56835, 10, -4 }, { -28383, 10, -4 }, { -24548, 10, -4 }, { -40669, 10, -4 }, { -23115, 10, -4 }, { -26502, 10, -4 }, { -39575, 10, -4 } }, y { { -385, 10, -4 }, { -19849, 10, -4 }, { -383, 10, -4 }, { -20618, 10, -4 }, { -17376, 10, -4 }, { -5532, 10, -4 }, { 54, 10, -2 }, { 614, 10, -3 }, { 2055, 10, -3 }, { 17122, 10, -4 }, { -2293, 10, -4 }, { 13731, 10, -4 }, { -8792, 10, -4 }, { 909, 10, -3 }, { -12193, 10, -4 }, { -8075, 10, -4 }, { -11244, 10, -4 }, { 22, 10, -4 }, { -1822, 10, -4 }, { 11098, 10, -4 }, { 2248, 10, -3 }, { 5637, 10, -4 }, { -7841, 10, -4 }, { -25905, 10, -4 }, { 31038, 10, -4 }, { 21893, 10, -4 }, { 27071, 10, -4 }, { 13351, 10, -4 }, { -15032, 10, -4 }, { -27637, 10, -4 }, { -27751, 10, -4 }, { -32763, 10, -4 }, { 2628, 10, -3 }, { 40852, 10, -4 }, { 32542, 10, -4 } }, z { { -3393, 10, -4 }, { 11676, 10, -4 }, { 17757, 10, -4 }, { -9866, 10, -4 }, { 877, 10, -3 }, { -12484, 10, -4 }, { -1699, 10, -3 }, { 11983, 10, -4 }, { -4261, 10, -4 }, { 847, 10, -3 }, { 7086, 10, -4 }, { -4549, 10, -4 }, { -14988, 10, -4 }, { 279, 10, -3 }, { -744, 10, -4 }, { 6834, 10, -4 }, { -286, 10, -4 }, { -6774, 10, -4 }, { 3231, 10, -4 }, { 235, 10, -3 }, { 6342, 10, -4 }, { -1537, 10, -4 }, { -3775, 10, -4 }, { -1686, 10, -4 }, { -5956, 10, -4 }, { 12493, 10, -4 }, { 12533, 10, -4 }, { -2427, 10, -4 }, { -7152, 10, -4 }, { -11719, 10, -4 }, { 5738, 10, -4 }, { 192, 10, -4 }, { -12628, 10, -4 }, { -3038, 10, -4 }, { -11662, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036D033C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 147385, 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 { 20313, 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 18335415743144605125", "10646746 165 18411421670083346485", "11595378 159 17676483900638603153", "11715629 250 18412823577499853677", "12107183 9 17760643668591108803", "12173636 292 18410007694415178319", "12633257 1 18125724483133947361", "12670546 56 18408601431674875437", "128620 24 18187082879972247755", "13224815 77 18334572434552327981", "14081887 123 18411130312640524089", "14251751 93 18272649039277191349", "14289901 80 18408323297913734907", "14866123 147 11030513353962576292", "15239154 128 18409732833245121433", "15961568 22 18262802998545490268", "17349148 13 17386007312219423355", "18186145 218 18130801031087146882", "20645477 70 16845580781431270790", "22393880 68 18341337695111578070", "23402539 116 18334850671250174402", "23557571 272 18201445756899527389", "23559900 14 17914613856612307279", "34797466 226 17988652951134233725", "34934 24 18409163338104185687", "4214541 1 18340770343122711065", "474 4 17676777559941257789", "5104073 3 18336831901304468107", "5281201 14 18131076995583965012", "7097593 13 17683231470185460675", "9709674 26 18343026558221195375" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4253, 10, -1 }, { 949, 10, -2 }, { 257, 10, -2 }, { 117, 10, -2 }, { 245, 10, -2 }, { 71, 10, -2 }, { 3, 10, -2 }, { 163, 10, -2 }, { 48, 10, -2 }, { 152, 10, -2 }, { 9, 10, -2 }, { -83, 10, -2 }, { -8, 10, -2 }, { -4, 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 { 887433, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 112, 172, 194, 74, 205, 114, 44, 217, 3, 113, 167, 109, 197, 46, 139, 145, 200, 55, 117, 29, 155, 70, 185, 176, 82, 71, 193, 184, 199, 127, 202, 48, 149, 115, 66, 188, 163, 98, 93, 179, 187, 196, 38, 11, 79, 24, 208, 75, 104, 100, 105, 161, 154, 89, 175, 219, 17, 124, 21, 84, 76, 198, 157, 12, 87, 215, 191, 156, 78, 168, 86, 41, 189, 36, 18, 106, 91, 51, 61, 128, 160, 141, 177, 123, 9, 34, 65, 130, 110, 134, 146, 43, 118, 186, 10, 69, 2, 170, 111, 58, 81, 165, 8, 22, 125, 64, 126, 35, 129, 56, 53, 143, 150, 211, 209, 144, 214, 136, 73, 42, 37, 47, 33, 173, 27, 4, 57, 54, 204, 131, 213, 7, 207, 218, 152, 201, 174, 16, 190, 25, 94, 80, 92, 195, 72, 120, 88, 181, 96, 216, 14, 32, 151, 108, 132, 169, 20, 159, 116, 133, 13, 63, 162, 206, 178, 192, 6, 99, 23, 203, 148, 182, 5, 52, 153, 26, 210, 122, 83, 183, 101, 77, 31, 212, 60, 158, 67, 166, 15, 135, 107, 28, 102, 62, 68, 90, 95, 30, 164, 138, 121, 180, 137, 119, 45, 171, 59, 39, 103, 40, 49, 97, 140, 50, 147, 85, 142, 19 } } } } }, 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 1.38", "10 -0.34", "11 -0.28", "12 -0.65", "13 -0.65", "14 -0.76", "15 -0.76", "16 0.79", "17 0.68", "18 0.68", "19 0.9", "2 -0.34", "20 1.02", "21 0.51", "22 0.2", "23 0.2", "24 0.51", "28 0.15", "29 0.15", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { "4", "1 12 acceptor", "1 13 acceptor", "3 14 15 19 cation", "5 14 15 19 22 23 rings" } } }, count { heavy-atom 25, 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 } } }