PC-Compounds ::= { { id { id cid 70286693 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 13, 18, 10, 11, 39, 13, 14, 42, 12, 45, 46, 18, 21, 52, 27, 28, 9, 11, 12, 33, 10, 34, 35, 13, 36, 37, 38, 40, 41, 15, 43, 44, 16, 47, 48, 17, 18, 49, 19, 20, 22, 50, 23, 51, 25, 27, 24, 53, 24, 54, 55, 26, 56, 28, 29, 57, 30, 31, 58, 32, 59, 32, 60, 61 }, order { double, double, single, single, single, single, single, single, single, 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, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 17, bottom 18, below 49, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 2036, 10, -4 }, { 13558, 10, -4 }, { -22914, 10, -4 }, { 8637, 10, -4 }, { -36936, 10, -4 }, { 9931, 10, -4 }, { -20387, 10, -4 }, { -30976, 10, -4 }, { -19644, 10, -4 }, { -14192, 10, -4 }, { -35568, 10, -4 }, { -42063, 10, -4 }, { -468, 10, -4 }, { 22644, 10, -4 }, { 3104, 10, -3 }, { 30242, 10, -4 }, { 41876, 10, -4 }, { 16935, 10, -4 }, { 47516, 10, -4 }, { 46895, 10, -4 }, { -2635, 10, -4 }, { 5818, 10, -3 }, { 57556, 10, -4 }, { 63199, 10, -4 }, { -9604, 10, -4 }, { -22043, 10, -4 }, { -8418, 10, -4 }, { -2713, 10, -3 }, { -2935, 10, -3 }, { -39485, 10, -4 }, { -41682, 10, -4 }, { -46751, 10, -4 }, { -26788, 10, -4 }, { -12157, 10, -4 }, { -23668, 10, -4 }, { -14568, 10, -4 }, { -41317, 10, -4 }, { -41648, 10, -4 }, { -18927, 10, -4 }, { -49857, 10, -4 }, { -46783, 10, -4 }, { 5513, 10, -4 }, { 26086, 10, -4 }, { 23705, 10, -4 }, { -32806, 10, -4 }, { -44671, 10, -4 }, { 4141, 10, -3 }, { 27682, 10, -4 }, { 31372, 10, -4 }, { 43681, 10, -4 }, { 42646, 10, -4 }, { 14107, 10, -4 }, { 62567, 10, -4 }, { 61435, 10, -4 }, { 71492, 10, -4 }, { -5885, 10, -4 }, { -3521, 10, -4 }, { -25487, 10, -4 }, { -43677, 10, -4 }, { -47303, 10, -4 }, { -56366, 10, -4 } }, y { { -38912, 10, -4 }, { 895, 10, -4 }, { -34216, 10, -4 }, { -22522, 10, -4 }, { -1921, 10, -3 }, { 9056, 10, -4 }, { 28055, 10, -4 }, { -29224, 10, -4 }, { -19358, 10, -4 }, { -23521, 10, -4 }, { -32877, 10, -4 }, { -23521, 10, -4 }, { -29318, 10, -4 }, { -26009, 10, -4 }, { -18614, 10, -4 }, { -323, 10, -3 }, { 3358, 10, -4 }, { 2333, 10, -4 }, { 15079, 10, -4 }, { -2327, 10, -4 }, { 15469, 10, -4 }, { 21114, 10, -4 }, { 3707, 10, -4 }, { 15428, 10, -4 }, { 15641, 10, -4 }, { 22043, 10, -4 }, { 21767, 10, -4 }, { 28207, 10, -4 }, { 22394, 10, -4 }, { 34568, 10, -4 }, { 28824, 10, -4 }, { 3492, 10, -3 }, { -38166, 10, -4 }, { -19508, 10, -4 }, { -9195, 10, -4 }, { -15035, 10, -4 }, { -42185, 10, -4 }, { -24967, 10, -4 }, { -43305, 10, -4 }, { -31072, 10, -4 }, { -14945, 10, -4 }, { -14708, 10, -4 }, { -23558, 10, -4 }, { -36822, 10, -4 }, { -27151, 10, -4 }, { -15995, 10, -4 }, { -22002, 10, -4 }, { -21863, 10, -4 }, { -823, 10, -4 }, { 19621, 10, -4 }, { -11309, 10, -4 }, { 952, 10, -3 }, { 30245, 10, -4 }, { -688, 10, -4 }, { 20133, 10, -4 }, { 10969, 10, -4 }, { 22009, 10, -4 }, { 17644, 10, -4 }, { 39417, 10, -4 }, { 29068, 10, -4 }, { 39959, 10, -4 } }, z { { 219, 10, -4 }, { 10594, 10, -4 }, { -12843, 10, -4 }, { -14939, 10, -4 }, { 29988, 10, -4 }, { -11106, 10, -4 }, { -20458, 10, -4 }, { 8367, 10, -4 }, { 568, 10, -3 }, { -7959, 10, -4 }, { -5658, 10, -4 }, { 17041, 10, -4 }, { -7029, 10, -4 }, { -15648, 10, -4 }, { -5225, 10, -4 }, { -6413, 10, -4 }, { 864, 10, -4 }, { -1121, 10, -4 }, { -4174, 10, -4 }, { 12569, 10, -4 }, { -10011, 10, -4 }, { 2495, 10, -4 }, { 19238, 10, -4 }, { 14201, 10, -4 }, { 1985, 10, -4 }, { 2819, 10, -4 }, { -20842, 10, -4 }, { -8804, 10, -4 }, { 14816, 10, -4 }, { -7969, 10, -4 }, { 15366, 10, -4 }, { 3957, 10, -4 }, { 13216, 10, -4 }, { 13673, 10, -4 }, { 4991, 10, -4 }, { -14873, 10, -4 }, { -5862, 10, -4 }, { -10202, 10, -4 }, { -10438, 10, -4 }, { 18557, 10, -4 }, { 12113, 10, -4 }, { -20624, 10, -4 }, { -25751, 10, -4 }, { -14249, 10, -4 }, { 34862, 10, -4 }, { 35792, 10, -4 }, { -6446, 10, -4 }, { 4708, 10, -4 }, { -1707, 10, -3 }, { -13271, 10, -4 }, { 16932, 10, -4 }, { -20371, 10, -4 }, { -1422, 10, -4 }, { 28382, 10, -4 }, { 19402, 10, -4 }, { 11013, 10, -4 }, { -30531, 10, -4 }, { 23808, 10, -4 }, { -16767, 10, -4 }, { 24651, 10, -4 }, { 4295, 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 "04307D6500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779301, 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 { 66004, 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 { "10074138 170 18113616772694523059", "10816530 23 18341333305766090032", "11112241 14 18126566717921415361", "11135609 187 18268412561284516437", "11578080 2 18201168671848579882", "12156800 1 18120972522690633423", "12293681 4 17971477544305697162", "12422481 6 18338250313768960746", "12597179 24 18271801268583249436", "12788726 201 18191868040607517654", "13004483 165 18120370118824784157", "13140716 1 18267866090993521750", "14028597 1 17749097937527646539", "14068700 675 18124582335344452397", "144659 39 18263074436240632632", "14840074 17 18049451640856519460", "15276724 80 18196087979231002804", "15324884 4 17609800607862916949", "15338160 23 18338794628308008564", "15775530 1 18271813372007585174", "16114785 44 18271799155512451231", "17138139 8 17841108309562254253", "20587220 17 17340432345734442681", "244849 19 17489043578061927292", "4340502 62 18199467662466818269", "469060 322 18266181810471935218", "5104073 3 18264466500383713232", "513202 73 18333730222000404282", "653340 110 18413109480566786646", "7399639 24 17973722472192937861" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6219, 10, -1 }, { 1182, 10, -2 }, { 573, 10, -2 }, { 2, 10, 0 }, { 1508, 10, -2 }, { 21, 10, -1 }, { -56, 10, -2 }, { -736, 10, -2 }, { -661, 10, -2 }, { -835, 10, -2 }, { 97, 10, -2 }, { -9, 10, -1 }, { 5, 10, -2 }, { 182, 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 { 1336987, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3415, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 48, 109, 118, 37, 78, 137, 44, 25, 153, 143, 81, 13, 151, 22, 63, 96, 90, 70, 129, 2, 130, 157, 33, 79, 68, 92, 134, 150, 53, 93, 146, 104, 110, 124, 131, 58, 56, 51, 15, 40, 12, 65, 69, 117, 59, 41, 113, 125, 32, 97, 64, 94, 26, 76, 55, 142, 36, 99, 91, 31, 11, 114, 67, 145, 126, 9, 132, 71, 88, 112, 144, 85, 105, 57, 46, 156, 61, 74, 6, 119, 148, 27, 80, 138, 141, 23, 24, 82, 127, 10, 100, 39, 128, 116, 122, 21, 152, 107, 54, 154, 155, 18, 140, 42, 101, 139, 62, 103, 52, 35, 149, 133, 3, 38, 73, 77, 135, 75, 147, 7, 60, 120, 29, 43, 17, 84, 111, 14, 136, 121, 49, 47, 34, 98, 87, 4, 28, 45, 89, 115, 95, 83, 72, 30, 8, 106, 19, 108, 5, 20, 86, 123, 16, 66, 102, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.33", "11 0.27", "12 0.27", "13 0.57", "14 0.3", "16 0.2", "17 -0.14", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 0.16", "28 0.31", "29 -0.15", "3 -0.9", "30 -0.15", "31 -0.15", "32 -0.15", "39 0.36", "4 -0.73", "42 0.37", "45 0.36", "46 0.36", "5 -0.99", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "7 -0.62" } }, { 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 { 11, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 3 8 9 10 11 rings", "6 17 19 20 22 23 24 rings", "6 26 28 29 30 31 32 rings", "6 7 21 25 26 27 28 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }