PC-Compounds ::= { { id { id cid 69345492 }, 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, 38, 39, 40, 41 }, element { o, o, n, n, n, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 9, 13, 9, 10, 28, 13, 38, 39, 17, 24, 7, 8, 9, 25, 13, 26, 27, 11, 12, 15, 16, 18, 29, 19, 30, 15, 17, 22, 31, 20, 32, 20, 21, 33, 21, 34, 35, 36, 23, 37, 24, 40, 41 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 25, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -10417, 10, -4 }, { -21394, 10, -4 }, { 69, 10, -4 }, { -40334, 10, -4 }, { 53795, 10, -4 }, { -24162, 10, -4 }, { -33808, 10, -4 }, { -30179, 10, -4 }, { -1087, 10, -3 }, { 13566, 10, -4 }, { -27011, 10, -4 }, { -38867, 10, -4 }, { -3091, 10, -3 }, { 36708, 10, -4 }, { 23105, 10, -4 }, { 17571, 10, -4 }, { 40846, 10, -4 }, { -32532, 10, -4 }, { -44388, 10, -4 }, { 31096, 10, -4 }, { -41221, 10, -4 }, { 46518, 10, -4 }, { 59869, 10, -4 }, { 62951, 10, -4 }, { -22174, 10, -4 }, { -33793, 10, -4 }, { -44078, 10, -4 }, { -1973, 10, -4 }, { -20261, 10, -4 }, { -41394, 10, -4 }, { 20002, 10, -4 }, { 10842, 10, -4 }, { -30065, 10, -4 }, { -51119, 10, -4 }, { 33989, 10, -4 }, { -45511, 10, -4 }, { 43808, 10, -4 }, { -4816, 10, -3 }, { -39702, 10, -4 }, { 67584, 10, -4 }, { 7322, 10, -3 } }, y { { -9965, 10, -4 }, { -31654, 10, -4 }, { -2038, 10, -4 }, { -39025, 10, -4 }, { -723, 10, -4 }, { -4879, 10, -4 }, { -16066, 10, -4 }, { 898, 10, -3 }, { -594, 10, -3 }, { -1688, 10, -4 }, { 19138, 10, -4 }, { 11533, 10, -4 }, { -29506, 10, -4 }, { 2842, 10, -4 }, { 2459, 10, -4 }, { -5462, 10, -4 }, { -974, 10, -4 }, { 31849, 10, -4 }, { 24243, 10, -4 }, { -508, 10, -3 }, { 34401, 10, -4 }, { 6977, 10, -4 }, { 7247, 10, -4 }, { 3333, 10, -4 }, { -6275, 10, -4 }, { -17538, 10, -4 }, { -13492, 10, -4 }, { 966, 10, -4 }, { 17296, 10, -4 }, { 3912, 10, -4 }, { 5428, 10, -4 }, { -8781, 10, -4 }, { 39759, 10, -4 }, { 26247, 10, -4 }, { -808, 10, -3 }, { 443, 10, -2 }, { 10012, 10, -4 }, { -37033, 10, -4 }, { -48464, 10, -4 }, { 10416, 10, -4 }, { 3339, 10, -4 } }, z { { -15863, 10, -4 }, { 12897, 10, -4 }, { 3634, 10, -4 }, { 2181, 10, -4 }, { -10733, 10, -4 }, { 3349, 10, -4 }, { -103, 10, -3 }, { 1618, 10, -4 }, { -4272, 10, -4 }, { 134, 10, -4 }, { 10637, 10, -4 }, { -899, 10, -3 }, { 5449, 10, -4 }, { 5883, 10, -4 }, { 9384, 10, -4 }, { -12623, 10, -4 }, { -7052, 10, -4 }, { 9048, 10, -4 }, { -1058, 10, -3 }, { -16102, 10, -4 }, { -1561, 10, -4 }, { 14997, 10, -4 }, { 11233, 10, -4 }, { -1638, 10, -4 }, { 14067, 10, -4 }, { -11899, 10, -4 }, { 1917, 10, -4 }, { 1314, 10, -3 }, { 18951, 10, -4 }, { -16298, 10, -4 }, { 19389, 10, -4 }, { -20405, 10, -4 }, { 16069, 10, -4 }, { -18866, 10, -4 }, { -2616, 10, -3 }, { -2805, 10, -4 }, { 25083, 10, -4 }, { -3969, 10, -4 }, { 5847, 10, -4 }, { 18151, 10, -4 }, { -5143, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042220D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 737979, 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 { 40628, 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 { "10291535 26 18272368659580802137", "105312 117 18337670806927648973", "10912923 1 17676486185824357532", "11056379 131 18337396040452711251", "11545043 162 18343587360922758810", "11796584 16 18339084779488000310", "12107183 9 17972868173485920226", "12616971 3 16660365870663921684", "12788726 201 18044106867268065403", "12930653 34 18411420609168869910", "13583140 156 18130786772007045438", "14068700 675 18043247053786590743", "14178342 30 18334017193917828174", "14468879 13 17988640757748363287", "15463212 79 18188206499219723609", "17844677 252 18337956804826571512", "17980427 26 17834945379200098663", "19489759 90 18410570695254040246", "200 152 16009018536264532910", "20645477 70 16630250212750742804", "21033648 29 17632284688426424136", "21033650 10 18189361038053015118", "21065201 7 18412549808058566346", "21304303 282 18263346037694412183", "2132832 1 18042688493009703725", "21401589 2 18270970025272194553", "21426921 1 18408887369159724699", "21792961 116 17846509119467939388", "22182313 1 17775018885565876694", "22956985 138 16968011727728795331", "23557571 272 18342462551257075533", "268830 7 14476963432510772930", "341906 21 18411133615501691960", "376196 1 17841995477595432645", "4073 2 18411702076309474226", "4409770 3 18335414695689569119", "469060 322 18188793711733693721", "497634 4 17895470440059950998", "508706 21 18271802393633417128", "5104073 3 18131357384562119834", "531348 171 17845929637204571686", "57634706 229 18056780757529066017", "59755656 520 18262232219076742631", "6677587 24 15728337197239365007", "77188 2 17832710445902416475", "90127 26 18131632305370672368", "9849439 229 18050284761412610321", "9981440 41 18201993288300281095" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46723, 10, -2 }, { 1348, 10, -2 }, { 353, 10, -2 }, { 139, 10, -2 }, { 1682, 10, -2 }, { 152, 10, -2 }, { 15, 10, -2 }, { -504, 10, -2 }, { -37, 10, -2 }, { -923, 10, -2 }, { -1, 10, 0 }, { 76, 10, -2 }, { -2, 10, -2 }, { 144, 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 { 1017063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2516, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 146, 130, 22, 120, 140, 148, 133, 7, 127, 46, 147, 90, 20, 95, 98, 44, 145, 105, 41, 100, 96, 124, 92, 2, 70, 50, 60, 151, 125, 137, 141, 39, 58, 30, 103, 24, 91, 45, 102, 106, 144, 74, 31, 72, 42, 81, 94, 84, 86, 131, 112, 57, 27, 23, 139, 129, 5, 51, 69, 108, 67, 138, 89, 65, 33, 38, 17, 68, 66, 142, 97, 47, 132, 32, 83, 76, 16, 104, 25, 64, 121, 79, 128, 37, 113, 135, 55, 35, 109, 111, 87, 80, 11, 85, 61, 48, 75, 99, 10, 115, 21, 34, 13, 123, 136, 8, 126, 4, 150, 149, 78, 63, 43, 53, 88, 36, 6, 122, 9, 73, 29, 77, 59, 101, 118, 54, 49, 40, 15, 117, 107, 3, 82, 143, 52, 110, 12, 26, 116, 114, 14, 134, 152, 119, 93, 18, 56, 62, 71, 19, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.12", "11 -0.15", "12 -0.15", "13 0.57", "15 -0.15", "16 -0.15", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "28 0.37", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.37", "4 -0.8", "40 0.15", "41 0.15", "5 -0.62", "6 0.2", "7 0.06", "8 -0.14", "9 0.57" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 10 14 15 16 17 20 rings", "6 5 14 17 22 23 24 rings", "6 8 11 12 18 19 21 rings" } } }, count { heavy-atom 24, 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 9 } } }