PC-Compounds ::= { { id { id cid 69119265 }, 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 }, element { o, o, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17 }, aid2 { 7, 35, 12, 37, 16, 38, 18, 39, 6, 9, 23, 7, 8, 19, 10, 20, 11, 21, 22, 12, 13, 24, 14, 15, 25, 26, 27, 28, 29, 30, 31, 32, 16, 33, 17, 34, 18, 18, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 19, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 12, bottom 13, below 24, 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 }, conformers { { x { { -36, 10, -2 }, { -43836, 10, -4 }, { 3205, 10, -3 }, { 50182, 10, -4 }, { -26854, 10, -4 }, { -12827, 10, -4 }, { -3792, 10, -4 }, { -1151, 10, -3 }, { -29455, 10, -4 }, { 10619, 10, -4 }, { -20625, 10, -4 }, { -41541, 10, -4 }, { -31603, 10, -4 }, { 14801, 10, -4 }, { 1972, 10, -3 }, { 28084, 10, -4 }, { 33002, 10, -4 }, { 37185, 10, -4 }, { -9717, 10, -4 }, { -7406, 10, -4 }, { -13803, 10, -4 }, { -1192, 10, -4 }, { -28886, 10, -4 }, { -2113, 10, -3 }, { -31195, 10, -4 }, { -18598, 10, -4 }, { -18925, 10, -4 }, { -5059, 10, -3 }, { -39797, 10, -4 }, { -39955, 10, -4 }, { -22761, 10, -4 }, { -33946, 10, -4 }, { 7687, 10, -4 }, { 16755, 10, -4 }, { -12669, 10, -4 }, { 39987, 10, -4 }, { -51558, 10, -4 }, { 24428, 10, -4 }, { 54995, 10, -4 } }, y { { -14085, 10, -4 }, { 26357, 10, -4 }, { 25275, 10, -4 }, { 4215, 10, -4 }, { -6017, 10, -4 }, { -9222, 10, -4 }, { -4349, 10, -4 }, { -24389, 10, -4 }, { 8075, 10, -4 }, { -2031, 10, -4 }, { -29542, 10, -4 }, { 1244, 10, -3 }, { 10595, 10, -4 }, { 10674, 10, -4 }, { -12598, 10, -4 }, { 12814, 10, -4 }, { -10459, 10, -4 }, { 2246, 10, -4 }, { -4266, 10, -4 }, { 4908, 10, -4 }, { -30087, 10, -4 }, { -26797, 10, -4 }, { -8509, 10, -4 }, { 145, 10, -2 }, { -28633, 10, -4 }, { -40134, 10, -4 }, { -24063, 10, -4 }, { 7034, 10, -4 }, { 10705, 10, -4 }, { 4633, 10, -4 }, { 824, 10, -3 }, { 21128, 10, -4 }, { 18896, 10, -4 }, { -22612, 10, -4 }, { -14868, 10, -4 }, { -18781, 10, -4 }, { 28713, 10, -4 }, { 313, 10, -2 }, { -42, 10, -2 } }, z { { 199, 10, -2 }, { 4898, 10, -4 }, { -6046, 10, -4 }, { -5524, 10, -4 }, { 796, 10, -4 }, { -2181, 10, -4 }, { 9424, 10, -4 }, { -463, 10, -3 }, { -1555, 10, -4 }, { 5415, 10, -4 }, { -15717, 10, -4 }, { 6734, 10, -4 }, { -16482, 10, -4 }, { 1459, 10, -4 }, { 5686, 10, -4 }, { -2225, 10, -4 }, { 2001, 10, -4 }, { -1954, 10, -4 }, { -1145, 10, -3 }, { 14031, 10, -4 }, { 4455, 10, -4 }, { -7401, 10, -4 }, { 10469, 10, -4 }, { 1544, 10, -4 }, { -13034, 10, -4 }, { -17608, 10, -4 }, { -25041, 10, -4 }, { 374, 10, -3 }, { 17412, 10, -4 }, { -20339, 10, -4 }, { -22476, 10, -4 }, { -18374, 10, -4 }, { 123, 10, -3 }, { 8679, 10, -4 }, { 23317, 10, -4 }, { 2248, 10, -4 }, { 10318, 10, -4 }, { -5616, 10, -4 }, { -4725, 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 "041EAD2100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 327809, 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 { 50752, 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 { "10062212 137 18335971047977183570", "11578080 2 17559384962728411472", "11715629 250 18262509424523677476", "12173636 292 18272080651932233103", "12500047 106 18131064944053555146", "12788726 201 18195512904332178163", "14251751 93 18410853287207565111", "14251764 38 18053652857501875272", "15295992 7 17968106329969604808", "15534591 1 18334856143112583611", "15775835 57 18333733490037336873", "16752209 62 17845357994359149487", "1741750 31 18342172284656214435", "17834072 14 12823286888598932897", "18186145 218 18261108543562013048", "18785283 64 18052832355686891167", "200 152 9655570790673853009", "20645476 183 18343299254179114919", "20671657 53 12823001041662026331", "20871999 31 18201432627295351415", "21250096 35 8718534005220353057", "21501502 16 18336819913713367806", "21524375 3 18336262362776268395", "22094290 62 18334287635096681482", "22182937 141 18260555562391313761", "22907989 373 18056745749366148287", "23402539 116 17988638562772362624", "23402655 69 18410014347256248588", "23419403 2 15653534547525801907", "23557571 272 17772449416774958066", "23559900 14 17918270957652290186", "23598291 2 18336248094568577946", "238 59 17466741002188524141", "25 1 18187365402662516050", "2637199 183 18338521833148317193", "26918003 58 10952046753990845381", "298252 57 18341894052570067339", "53777708 50 18337665438160603670", "58051976 100 18339643446425065215", "59027123 10 18339645671729372830", "69090 78 18410570686901573399", "74978 22 18201431523377544720", "7615 1 18116969247951133218", "7832392 63 18410290341495999812", "81228 2 18050547836822673875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34197, 10, -2 }, { 828, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 153, 10, -2 }, { 64, 10, -2 }, { -2, 10, -2 }, { -518, 10, -2 }, { 127, 10, -2 }, { -2, 10, 0 }, { 77, 10, -2 }, { -74, 10, -2 }, { 36, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 689654, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2013, 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, 178, 101, 112, 165, 67, 54, 21, 174, 43, 25, 169, 109, 164, 118, 29, 131, 63, 40, 79, 126, 31, 145, 170, 133, 151, 144, 58, 47, 139, 80, 49, 134, 62, 143, 157, 160, 107, 122, 46, 108, 96, 177, 104, 2, 137, 76, 28, 166, 70, 117, 34, 73, 77, 36, 149, 142, 98, 114, 153, 90, 125, 99, 163, 171, 152, 172, 140, 147, 53, 167, 48, 150, 102, 32, 92, 81, 115, 64, 93, 129, 23, 17, 78, 135, 91, 89, 136, 123, 161, 30, 121, 57, 3, 141, 175, 95, 82, 156, 127, 45, 55, 19, 85, 158, 68, 162, 132, 41, 119, 59, 27, 159, 84, 154, 42, 22, 65, 11, 111, 26, 24, 44, 128, 72, 38, 39, 148, 52, 87, 14, 13, 176, 116, 33, 10, 56, 97, 113, 110, 51, 60, 20, 8, 155, 146, 94, 130, 7, 74, 15, 83, 105, 75, 124, 86, 35, 16, 100, 12, 66, 168, 6, 37, 138, 50, 69, 4, 9, 103, 71, 173, 120, 88, 106, 5, 61, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.68", "10 -0.14", "12 0.28", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.08", "2 -0.68", "23 0.36", "3 -0.53", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.4", "38 0.45", "39 0.45", "4 -0.53", "5 -0.9", "6 0.27", "7 0.42", "9 0.27" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 11 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "6 10 14 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }