PC-Compounds ::= { { id { id cid 6112 }, 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 }, element { s, s, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 2, 5, 10, 12, 26, 12, 6, 7, 13, 8, 14, 15, 10, 16, 17, 9, 18, 19, 11, 20, 21, 22, 23, 12, 24, 25 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 13, parity counterclockwise, 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 }, conformers { { x { { 2587, 10, -3 }, { 46243, 10, -4 }, { -5158, 10, -3 }, { -43517, 10, -4 }, { 2237, 10, -3 }, { 8858, 10, -4 }, { 33868, 10, -4 }, { -2865, 10, -4 }, { -16758, 10, -4 }, { 47201, 10, -4 }, { -28114, 10, -4 }, { -41579, 10, -4 }, { 22352, 10, -4 }, { 7224, 10, -4 }, { 8798, 10, -4 }, { 33313, 10, -4 }, { 33157, 10, -4 }, { -169, 10, -3 }, { -2677, 10, -4 }, { -18241, 10, -4 }, { -17153, 10, -4 }, { 55526, 10, -4 }, { 4896, 10, -3 }, { -28331, 10, -4 }, { -26554, 10, -4 }, { -60354, 10, -4 } }, y { { -13583, 10, -4 }, { -11509, 10, -4 }, { -8719, 10, -4 }, { 9806, 10, -4 }, { 2515, 10, -4 }, { 783, 10, -3 }, { 11796, 10, -4 }, { -1268, 10, -4 }, { 3883, 10, -4 }, { 4924, 10, -4 }, { -5299, 10, -4 }, { -374, 10, -4 }, { 1111, 10, -4 }, { 17676, 10, -4 }, { 9477, 10, -4 }, { 21143, 10, -4 }, { 14622, 10, -4 }, { -11117, 10, -4 }, { -2916, 10, -4 }, { 13858, 10, -4 }, { 5158, 10, -4 }, { 1057, 10, -3 }, { 3854, 10, -4 }, { -584, 10, -3 }, { -15359, 10, -4 }, { -5569, 10, -4 } }, z { { -3603, 10, -4 }, { -4692, 10, -4 }, { 3044, 10, -4 }, { -7326, 10, -4 }, { 4116, 10, -4 }, { -416, 10, -4 }, { 124, 10, -4 }, { 3328, 10, -4 }, { -538, 10, -4 }, { 2825, 10, -4 }, { 3968, 10, -4 }, { -83, 10, -3 }, { 14992, 10, -4 }, { 4153, 10, -4 }, { -11272, 10, -4 }, { 5832, 10, -4 }, { -10473, 10, -4 }, { -1321, 10, -4 }, { 1418, 10, -3 }, { 3786, 10, -4 }, { -11431, 10, -4 }, { -147, 10, -3 }, { 13578, 10, -4 }, { 14905, 10, -4 }, { -82, 10, -4 }, { -1, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000017E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 9493, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10680689 15 17822015302777389897", "11287383 113 18334015024932443818", "114248 4 18334858328891974707", "11471102 20 18342458140932115896", "13167823 11 18202561800051604703", "14123238 8 17530964700305705655", "1420 363 17967257520315479411", "14251717 144 18272654524161684646", "14251718 22 18187649127901331183", "14252887 29 17632304449718756086", "15242439 84 18260548909201972891", "15375358 24 18333452053594110250", "15477762 27 18342181029884946590", "17834072 33 18201437012356389454", "17834072 8 18334571305223764773", "17834076 25 18410012147599853744", "1986462 14 18113337497036349727", "200 152 17988924457206812265", "20279233 1 18186809088159383898", "20645477 70 18343023259564934310", "20719005 15 18410012143373445280", "22485316 2 18342454850364856894", "23402539 116 18040145227819402196", "23402655 69 18342457032498302708", "23557571 272 17676203529278220300", "33824 294 18412263913755920786", "4047638 21 7997966878192754956", "42 15 18272937111054565139", "4214541 1 18410575059310266385", "42788 4 18333449854670957848", "449060 50 18340768238245922620", "4990 188 18260268538274651954", "522135 26 18343865515768163934", "542803 24 14851606570181844796", "57483677 66 18343300379254792175", "77779 3 18410575084826700169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24291, 10, -2 }, { 1181, 10, -2 }, { 127, 10, -2 }, { 73, 10, -2 }, { 793, 10, -2 }, { 17, 10, -2 }, { -2, 10, -2 }, { 139, 10, -2 }, { -65, 10, -2 }, { -103, 10, -2 }, { -1, 10, -1 }, { 4, 10, -2 }, { 1, 10, -2 }, { 68, 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 { 441986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1556, 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, 96, 127, 111, 123, 19, 12, 24, 26, 129, 114, 8, 107, 3, 128, 102, 4, 79, 120, 43, 106, 30, 108, 41, 133, 115, 5, 54, 20, 131, 118, 92, 104, 56, 126, 37, 89, 119, 73, 10, 21, 105, 121, 130, 14, 33, 65, 2, 124, 85, 125, 113, 48, 91, 122, 112, 25, 132, 97, 70, 110, 27, 116, 82, 109, 38, 17, 78, 103, 71, 117, 63, 7, 39, 36, 9, 80, 31, 28, 29, 81, 90, 42, 74, 35, 88, 64, 11, 99, 62, 100, 86, 15, 93, 77, 51, 76, 98, 57, 22, 23, 66, 49, 44, 6, 95, 45, 69, 94, 50, 16, 58, 32, 18, 83, 72, 34, 52, 13, 87, 101, 47, 67, 53, 60, 84, 68, 59, 55, 75, 40, 46, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.23", "10 0.23", "11 0.06", "12 0.66", "2 -0.23", "26 0.5", "3 -0.65", "4 -0.57", "5 0.23" } }, { 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 { "5", "1 3 acceptor", "1 4 acceptor", "3 3 4 12 anion", "4 6 8 9 11 hydrophobe", "5 1 2 5 7 10 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }