PC-Compounds ::= { { id { id cid 59263574 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22 }, aid2 { 6, 32, 9, 33, 12, 16, 12, 17, 48, 7, 9, 23, 8, 24, 25, 10, 26, 27, 11, 28, 12, 29, 30, 13, 31, 14, 34, 15, 35, 18, 36, 37, 38, 39, 19, 21, 40, 20, 41, 22, 42, 22, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 6, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 21, bottom 19, below 40, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 9, lbottom 31, right 13, rtop 34, rbottom 14, parity opposite, type planar }, planar { left 14, ltop 13, lbottom 35, right 15, rtop 36, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 41, right 20, rtop 22, rbottom 43, parity same, type planar }, planar { left 19, ltop 17, lbottom 42, right 22, rtop 47, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { 51339, 10, -4 }, { 39155, 10, -4 }, { 7598, 10, -4 }, { 20815, 10, -4 }, { -50831, 10, -4 }, { 45068, 10, -4 }, { 40338, 10, -4 }, { 33942, 10, -4 }, { 33604, 10, -4 }, { 29252, 10, -4 }, { 2246, 10, -3 }, { 1896, 10, -3 }, { 9529, 10, -4 }, { -614, 10, -4 }, { -13535, 10, -4 }, { -2981, 10, -4 }, { -60584, 10, -4 }, { -23682, 10, -4 }, { -54564, 10, -4 }, { -36601, 10, -4 }, { -67033, 10, -4 }, { -41636, 10, -4 }, { 52674, 10, -4 }, { 48967, 10, -4 }, { 33456, 10, -4 }, { 4119, 10, -3 }, { 25346, 10, -4 }, { 29512, 10, -4 }, { 24978, 10, -4 }, { 3779, 10, -3 }, { 25451, 10, -4 }, { 58613, 10, -4 }, { 31848, 10, -4 }, { 6406, 10, -4 }, { 263, 10, -3 }, { -16155, 10, -4 }, { -5724, 10, -4 }, { 37, 10, -4 }, { -11676, 10, -4 }, { -68157, 10, -4 }, { -20621, 10, -4 }, { -61638, 10, -4 }, { -43667, 10, -4 }, { -59563, 10, -4 }, { -74786, 10, -4 }, { -71591, 10, -4 }, { -34893, 10, -4 }, { -55384, 10, -4 } }, y { { 14337, 10, -4 }, { 28525, 10, -4 }, { -22283, 10, -4 }, { -32808, 10, -4 }, { -4397, 10, -4 }, { 7344, 10, -4 }, { -6556, 10, -4 }, { -14989, 10, -4 }, { 16133, 10, -4 }, { -28876, 10, -4 }, { 18493, 10, -4 }, { -28345, 10, -4 }, { 15302, 10, -4 }, { 17943, 10, -4 }, { 14753, 10, -4 }, { -21179, 10, -4 }, { -2051, 10, -4 }, { 17379, 10, -4 }, { 4618, 10, -4 }, { 14187, 10, -4 }, { -15338, 10, -4 }, { 781, 10, -3 }, { 627, 10, -3 }, { -12004, 10, -4 }, { -5516, 10, -4 }, { -1615, 10, -3 }, { -9675, 10, -4 }, { 11421, 10, -4 }, { -34347, 10, -4 }, { -3474, 10, -3 }, { 23398, 10, -4 }, { 8771, 10, -4 }, { 34008, 10, -4 }, { 10474, 10, -4 }, { 22728, 10, -4 }, { 10009, 10, -4 }, { -3106, 10, -3 }, { -1458, 10, -3 }, { -16862, 10, -4 }, { 4655, 10, -4 }, { 22157, 10, -4 }, { 7024, 10, -4 }, { 16467, 10, -4 }, { -22418, 10, -4 }, { -14054, 10, -4 }, { -19999, 10, -4 }, { 5312, 10, -4 }, { -8354, 10, -4 } }, z { { 6323, 10, -4 }, { -1427, 10, -3 }, { -156, 10, -4 }, { 15575, 10, -4 }, { -20926, 10, -4 }, { -4403, 10, -4 }, { 14, 10, -3 }, { -11007, 10, -4 }, { -9826, 10, -4 }, { -67, 10, -2 }, { 94, 10, -4 }, { 4327, 10, -4 }, { -16, 10, -2 }, { 8375, 10, -4 }, { 6677, 10, -4 }, { 9418, 10, -4 }, { -1082, 10, -3 }, { 16652, 10, -4 }, { 1276, 10, -4 }, { 1495, 10, -3 }, { -7074, 10, -4 }, { 2976, 10, -4 }, { -12233, 10, -4 }, { 4193, 10, -4 }, { 8615, 10, -4 }, { -19158, 10, -4 }, { -15218, 10, -4 }, { -1883, 10, -3 }, { -15177, 10, -4 }, { -3111, 10, -4 }, { 9349, 10, -4 }, { 9589, 10, -4 }, { -17609, 10, -4 }, { -10823, 10, -4 }, { 17589, 10, -4 }, { -2699, 10, -4 }, { 13238, 10, -4 }, { 17604, 10, -4 }, { 4395, 10, -4 }, { -15036, 10, -4 }, { 2592, 10, -3 }, { 9203, 10, -4 }, { 22885, 10, -4 }, { -3301, 10, -4 }, { 549, 10, -4 }, { -15879, 10, -4 }, { -5099, 10, -4 }, { -28553, 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 "03884A5600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 300371, 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 { 35532, 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 { "11135609 187 18338516468698137589", "12596602 18 17418096503083736048", "13422730 153 18411692175723899295", "14251740 57 17846222086096906590", "14480069 147 18411143546051792219", "15119646 104 18412826855229852777", "15537594 2 18131638898435641593", "17138139 8 18058721550048898439", "17857418 61 18202283593777192561", "20028762 73 18200594683882728710", "20645477 70 18186814568712077720", "21054139 6 18342175591633624876", "21315763 178 18272939297531100969", "22224240 67 18343016710488939752", "23596394 208 17967814886521206709", "4098825 35 18261106337057008301", "5283384 97 18410573955287159685", "5312544 6 18411425011588930460" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4234, 10, -1 }, { 1415, 10, -2 }, { 374, 10, -2 }, { 149, 10, -2 }, { 1995, 10, -2 }, { 216, 10, -2 }, { -9, 10, -2 }, { 88, 10, -2 }, { -556, 10, -2 }, { -397, 10, -2 }, { 58, 10, -2 }, { 94, 10, -2 }, { 1, 10, -2 }, { -237, 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 { 81489, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2567, 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, 132, 129, 109, 21, 69, 71, 9, 139, 85, 94, 33, 138, 115, 76, 30, 86, 131, 91, 46, 79, 25, 54, 24, 58, 121, 105, 48, 88, 106, 80, 50, 113, 22, 73, 43, 23, 35, 59, 55, 42, 61, 104, 31, 63, 99, 82, 74, 137, 108, 83, 44, 118, 128, 98, 133, 40, 107, 130, 135, 70, 136, 15, 38, 75, 78, 102, 114, 95, 67, 39, 122, 47, 66, 92, 89, 68, 84, 4, 52, 140, 116, 124, 103, 126, 96, 45, 12, 60, 87, 123, 8, 14, 134, 13, 93, 29, 41, 57, 81, 72, 127, 49, 90, 16, 110, 120, 112, 37, 77, 64, 11, 7, 20, 65, 111, 101, 36, 17, 56, 28, 119, 2, 10, 117, 100, 97, 3, 19, 26, 6, 51, 18, 125, 27, 32, 5, 34, 62, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.68", "10 0.06", "11 -0.29", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.28", "17 0.42", "18 -0.15", "19 -0.29", "2 -0.68", "20 -0.15", "22 -0.15", "3 -0.43", "31 0.15", "32 0.4", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.4", "5 -0.68", "6 0.28", "9 0.42" } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }