PC-Compounds ::= { { id { id cid 65267491 }, 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 }, element { s, n, n, n, n, 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, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 5, 10, 6, 7, 10, 10, 15, 9, 26, 27, 15, 8, 18, 19, 9, 20, 21, 11, 12, 22, 23, 13, 24, 14, 25, 16, 28, 16, 29, 17, 30, 31, 32, 33 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 26813, 10, -4 }, { 4703, 10, -4 }, { 13991, 10, -4 }, { 16302, 10, -4 }, { 3283, 10, -3 }, { -6166, 10, -4 }, { 5926, 10, -4 }, { -18079, 10, -4 }, { 14909, 10, -4 }, { 13945, 10, -4 }, { -27724, 10, -4 }, { -19574, 10, -4 }, { -38867, 10, -4 }, { -30714, 10, -4 }, { 24765, 10, -4 }, { -40361, 10, -4 }, { 27301, 10, -4 }, { -3057, 10, -4 }, { -8914, 10, -4 }, { -3983, 10, -4 }, { 932, 10, -3 }, { 24849, 10, -4 }, { 10655, 10, -4 }, { -26744, 10, -4 }, { -1222, 10, -3 }, { 20616, 10, -4 }, { 22666, 10, -4 }, { -46386, 10, -4 }, { -31892, 10, -4 }, { -4904, 10, -3 }, { 27058, 10, -4 }, { 371, 10, -2 }, { 19741, 10, -4 } }, y { { -878, 10, -4 }, { -8627, 10, -4 }, { 13578, 10, -4 }, { -43711, 10, -4 }, { 14588, 10, -4 }, { -6637, 10, -4 }, { -21618, 10, -4 }, { -819, 10, -4 }, { -30733, 10, -4 }, { 1543, 10, -4 }, { -922, 10, -3 }, { 13024, 10, -4 }, { -3776, 10, -4 }, { 18468, 10, -4 }, { 20424, 10, -4 }, { 10067, 10, -4 }, { 34327, 10, -4 }, { -193, 10, -4 }, { -16126, 10, -4 }, { -26271, 10, -4 }, { -20802, 10, -4 }, { -26356, 10, -4 }, { -32206, 10, -4 }, { -20023, 10, -4 }, { 19719, 10, -4 }, { -42529, 10, -4 }, { -49538, 10, -4 }, { -10316, 10, -4 }, { 29247, 10, -4 }, { 14307, 10, -4 }, { 41051, 10, -4 }, { 35203, 10, -4 }, { 37754, 10, -4 } }, z { { 10806, 10, -4 }, { -2973, 10, -4 }, { -5584, 10, -4 }, { 1856, 10, -4 }, { 8645, 10, -4 }, { -12314, 10, -4 }, { 3629, 10, -4 }, { -5481, 10, -4 }, { -4631, 10, -4 }, { -288, 10, -4 }, { 84, 10, -4 }, { -4657, 10, -4 }, { 6473, 10, -4 }, { 1731, 10, -4 }, { -221, 10, -4 }, { 7296, 10, -4 }, { -437, 10, -3 }, { -20649, 10, -4 }, { -17113, 10, -4 }, { 441, 10, -3 }, { 14021, 10, -4 }, { -6021, 10, -4 }, { -14621, 10, -4 }, { -53, 10, -3 }, { -9024, 10, -4 }, { 11014, 10, -4 }, { -3567, 10, -4 }, { 10791, 10, -4 }, { 2352, 10, -4 }, { 12262, 10, -4 }, { 4266, 10, -4 }, { -9169, 10, -4 }, { -11507, 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 "03E3E72300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 319842, 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 { 30673, 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 { "10465860 228 18342461395984680441", "11680986 33 18050557452711065573", "12173636 292 18124310772835970292", "12633257 1 17967243183218767129", "12788726 201 17549812730561668118", "13140716 1 18412538842680018776", "14223421 5 18335986389610498247", "14648413 74 18266459806709518371", "15309172 13 18263920106331549668", "15775835 57 18201158861848233985", "15906896 17 17767683124379691622", "16945 1 18337946805546419167", "1741750 31 17980478181134960232", "17804303 29 17831030035420917103", "17841504 4 18121504557469645471", "18785283 64 18335990817711536434", "20097449 115 17835237844491996046", "201361 129 18341899579923626753", "20510252 161 17981895451311550387", "20671657 1 18341339885629346887", "20681677 76 18264483989015658301", "20739085 24 18336259043014670136", "21041028 32 17907580220546673230", "21524375 3 18129942406889567871", "21731228 192 18338231690753588456", "2255824 54 18411985736870735174", "23419403 2 8338368303324105668", "23526113 38 17983051970388653382", "23557571 272 17333665267591278604", "23559900 14 18265894666676333947", "2637199 183 18262531410862484788", "2748010 2 17762035658880812356", "305870 269 18413384332666860582", "3091708 16 9332302307671402306", "31174 14 18263933137805521271", "4175511 71 17908146477672495783", "43471831 8 18338516442938253327", "458136 41 18338536208134831643", "474 4 18411134766331205729", "49207404 50 18263375814079929521", "6049 1 17897729764946248669", "633830 44 18272658990505660301", "6442390 28 18123206841734468779", "7097593 13 18267582412402948779", "7364860 26 18340770321326238215", "81228 2 17405693165866521482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33378, 10, -2 }, { 642, 10, -2 }, { 404, 10, -2 }, { 96, 10, -2 }, { 441, 10, -2 }, { 294, 10, -2 }, { 2, 10, -2 }, { -361, 10, -2 }, { 184, 10, -2 }, { -445, 10, -2 }, { -32, 10, -2 }, { -8, 10, -2 }, { -1, 10, -2 }, { -25, 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 { 680999, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1952, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 108, 110, 42, 126, 112, 152, 161, 189, 123, 169, 143, 106, 176, 157, 192, 117, 80, 175, 166, 99, 140, 71, 96, 69, 125, 148, 59, 122, 133, 79, 162, 179, 177, 137, 171, 95, 182, 61, 141, 75, 68, 119, 128, 135, 53, 54, 94, 64, 159, 41, 84, 181, 170, 147, 32, 27, 88, 156, 66, 43, 158, 132, 136, 102, 39, 37, 131, 101, 38, 138, 87, 121, 116, 90, 91, 120, 186, 73, 173, 145, 163, 76, 165, 107, 180, 111, 124, 98, 92, 30, 78, 164, 86, 115, 139, 89, 174, 146, 178, 36, 144, 35, 153, 45, 185, 46, 28, 65, 118, 67, 127, 134, 172, 105, 83, 33, 8, 130, 150, 56, 19, 109, 77, 168, 70, 18, 63, 104, 184, 85, 11, 48, 12, 14, 82, 151, 81, 51, 142, 34, 191, 149, 29, 17, 187, 10, 58, 40, 129, 160, 188, 24, 114, 25, 9, 74, 21, 3, 47, 50, 183, 44, 155, 22, 26, 15, 113, 193, 62, 154, 20, 16, 5, 52, 190, 13, 103, 23, 7, 55, 60, 31, 167, 4, 93, 6, 100, 72, 49, 2, 57, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.46", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.34", "16 -0.15", "17 0.18", "2 -0.82", "24 0.15", "25 0.15", "26 0.36", "27 0.36", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.99", "5 -0.51", "6 0.51", "7 0.37", "8 -0.14", "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 { 5, 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 { "6", "1 4 cation", "1 4 donor", "3 2 3 10 cation", "3 3 5 15 cation", "5 1 3 5 10 15 rings", "6 8 11 12 13 14 16 rings" } } }, count { heavy-atom 17, 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 } } }