PC-Compounds ::= { { id { id cid 3233192 }, 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 { n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 5, 7, 24, 7, 19, 16, 19, 18, 21, 6, 22, 23, 8, 11, 9, 10, 25, 12, 16, 13, 15, 14, 26, 17, 18, 14, 27, 28, 30, 31, 32, 29, 20, 33, 34, 35, 21, 36, 37 }, order { single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, 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, 36, 37 }, conformers { { x { { 121, 10, -4 }, { 14769, 10, -4 }, { 38603, 10, -4 }, { 20762, 10, -4 }, { -11752, 10, -4 }, { -2435, 10, -3 }, { 12905, 10, -4 }, { -31219, 10, -4 }, { 23853, 10, -4 }, { -43003, 10, -4 }, { -29263, 10, -4 }, { 22281, 10, -4 }, { -47916, 10, -4 }, { -41047, 10, -4 }, { -50352, 10, -4 }, { 36403, 10, -4 }, { 20819, 10, -4 }, { 2219, 10, -3 }, { 27505, 10, -4 }, { 19325, 10, -4 }, { 19365, 10, -4 }, { -10875, 10, -4 }, { -12252, 10, -4 }, { -1391, 10, -4 }, { -27373, 10, -4 }, { -23992, 10, -4 }, { -57074, 10, -4 }, { -44866, 10, -4 }, { 45408, 10, -4 }, { -4651, 10, -3 }, { -49252, 10, -4 }, { -6108, 10, -3 }, { 20813, 10, -4 }, { 23279, 10, -4 }, { 28975, 10, -4 }, { 18164, 10, -4 }, { 18231, 10, -4 } }, y { { 8499, 10, -4 }, { 27033, 10, -4 }, { 2372, 10, -3 }, { -29834, 10, -4 }, { 17052, 10, -4 }, { 9207, 10, -4 }, { 13474, 10, -4 }, { 4872, 10, -4 }, { 4744, 10, -4 }, { -2466, 10, -4 }, { 6203, 10, -4 }, { -9619, 10, -4 }, { -5471, 10, -4 }, { -1137, 10, -4 }, { -7101, 10, -4 }, { 10415, 10, -4 }, { -16999, 10, -4 }, { -16435, 10, -4 }, { 31333, 10, -4 }, { -30805, 10, -4 }, { -36687, 10, -4 }, { 24098, 10, -4 }, { 2317, 10, -3 }, { -1149, 10, -4 }, { 7177, 10, -4 }, { 9501, 10, -4 }, { -11199, 10, -4 }, { -3486, 10, -4 }, { 4354, 10, -4 }, { -16826, 10, -4 }, { 31, 10, -4 }, { -806, 10, -3 }, { -12153, 10, -4 }, { -1125, 10, -3 }, { 42058, 10, -4 }, { -36771, 10, -4 }, { -47422, 10, -4 } }, z { { 531, 10, -4 }, { -744, 10, -4 }, { -2042, 10, -4 }, { 12803, 10, -4 }, { 1024, 10, -4 }, { 2478, 10, -4 }, { -326, 10, -4 }, { -8861, 10, -4 }, { -76, 10, -3 }, { -7496, 10, -4 }, { 15182, 10, -4 }, { -345, 10, -4 }, { 5209, 10, -4 }, { 16548, 10, -4 }, { -19616, 10, -4 }, { -1611, 10, -4 }, { -12029, 10, -4 }, { 11709, 10, -4 }, { -1578, 10, -4 }, { -1131, 10, -3 }, { 1234, 10, -4 }, { 9397, 10, -4 }, { -8078, 10, -4 }, { -2207, 10, -4 }, { -18769, 10, -4 }, { 24096, 10, -4 }, { 6406, 10, -4 }, { 26441, 10, -4 }, { -1992, 10, -4 }, { -22847, 10, -4 }, { -27857, 10, -4 }, { -17626, 10, -4 }, { -2176, 10, -3 }, { 21192, 10, -4 }, { -1907, 10, -4 }, { -20285, 10, -4 }, { 2337, 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 "003155A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 715977, 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 { 35651, 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 { "10090160 65 18339361988612529164", "11069576 57 18201137902566170431", "11421498 54 17703805707805031280", "114674 6 18187940451291273995", "11991303 11 17753622535819436236", "12107183 9 17766577754822712673", "12156800 1 17262964427461665530", "12363563 72 18119529830032898691", "12553582 1 17905901274828512810", "12707595 3 18190468151319523235", "13009979 54 17415853400699994882", "13083527 12 18190440689778264984", "13533116 47 18272374166319232163", "13911987 19 18045506562660793453", "14844126 61 16749024694064098778", "14848160 33 18335136436889008699", "15635459 17 18260276239177348715", "17134984 74 17981580953096770815", "17138139 8 17340100636023282423", "17818456 19 17557153809302994585", "20028762 73 18201995560649237038", "20291156 8 18124885559750907739", "20645477 70 18408878538611875901", "21054139 6 18129090298257694886", "21133410 90 13263776639203722791", "21197605 99 17904781207899254603", "21285901 2 17750214998755654397", "21315764 371 17559941285626409219", "21421861 104 18270133305017434865", "21452121 199 18119801414110941682", "2255824 54 18411986892206537540", "235170 7 17822003233876973607", "23559900 14 18335412422712840321", "238 59 18408325513958734051", "3060560 45 18335700602592605020", "33824 294 18409169943225972616", "5265222 85 14881457894729470462", "59682541 52 18195217033204561445", "6669772 16 18339651139750157660", "7097593 13 18128267692046769753", "81228 2 17115499650642997160", "9709674 26 18334858269110566193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41225, 10, -2 }, { 935, 10, -2 }, { 383, 10, -2 }, { 14, 10, -1 }, { 1145, 10, -2 }, { 157, 10, -2 }, { 2, 10, -2 }, { 15, 10, -2 }, { -106, 10, -2 }, { -621, 10, -2 }, { -15, 10, -2 }, { 153, 10, -2 }, { 69, 10, -2 }, { -76, 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 { 89554, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2199, 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 { 1, 100, 94, 47, 130, 22, 50, 98, 112, 74, 118, 115, 23, 97, 104, 129, 34, 99, 25, 49, 120, 8, 136, 131, 45, 14, 33, 59, 21, 77, 127, 116, 24, 119, 111, 44, 60, 26, 107, 65, 128, 62, 48, 110, 12, 82, 43, 27, 92, 42, 126, 108, 90, 40, 28, 106, 39, 61, 66, 81, 41, 18, 2, 117, 56, 123, 52, 38, 114, 101, 132, 37, 109, 51, 3, 105, 75, 4, 102, 55, 113, 72, 124, 91, 76, 6, 63, 46, 16, 83, 122, 134, 73, 93, 10, 64, 57, 121, 80, 95, 58, 125, 103, 7, 32, 71, 11, 68, 9, 13, 70, 5, 20, 30, 87, 133, 19, 67, 53, 96, 135, 36, 54, 17, 69, 86, 15, 31, 29, 84, 78, 35, 89, 88, 79, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.87", "10 -0.14", "11 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 0.16", "17 -0.15", "18 0.16", "19 0.47", "2 -0.62", "20 -0.15", "21 0.16", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "5 0.51", "6 -0.14", "7 0.41", "8 -0.15" } }, { 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, 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 1 donor", "1 4 acceptor", "3 1 2 7 cation", "3 2 3 19 cation", "6 2 3 7 9 16 19 rings", "6 4 12 17 18 20 21 rings", "6 6 8 10 11 13 14 rings" } } }, count { heavy-atom 21, 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 3 } } }