PC-Compounds ::= { { id { id cid 59906684 }, 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 }, element { s, f, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 13, 20, 6, 13, 31, 9, 13, 32, 6, 7, 23, 24, 25, 26, 11, 12, 9, 10, 27, 28, 29, 30, 17, 18, 15, 33, 16, 34, 15, 16, 19, 35, 36, 20, 37, 21, 38, 39, 40, 41, 22, 22, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 33132, 10, -4 }, { -35611, 10, -4 }, { 20866, 10, -4 }, { 7268, 10, -4 }, { 38043, 10, -4 }, { 33096, 10, -4 }, { 27957, 10, -4 }, { -10228, 10, -4 }, { -5196, 10, -4 }, { -23338, 10, -4 }, { 18615, 10, -4 }, { 27997, 10, -4 }, { 2003, 10, -3 }, { 935, 10, -3 }, { 9312, 10, -4 }, { 18694, 10, -4 }, { -23416, 10, -4 }, { -35378, 10, -4 }, { -59, 10, -3 }, { -35534, 10, -4 }, { -47495, 10, -4 }, { -47574, 10, -4 }, { 40666, 10, -4 }, { 4735, 10, -3 }, { 30805, 10, -4 }, { 40893, 10, -4 }, { -11312, 10, -4 }, { -2764, 10, -4 }, { -12478, 10, -4 }, { -4263, 10, -4 }, { 1232, 10, -3 }, { 6548, 10, -4 }, { 18562, 10, -4 }, { 35214, 10, -4 }, { 208, 10, -3 }, { 18814, 10, -4 }, { -14104, 10, -4 }, { -35443, 10, -4 }, { 3288, 10, -4 }, { -2967, 10, -4 }, { -9819, 10, -4 }, { -5687, 10, -3 }, { -57007, 10, -4 } }, y { { 36795, 10, -4 }, { -18801, 10, -4 }, { 1641, 10, -3 }, { 32479, 10, -4 }, { -404, 10, -4 }, { 9814, 10, -4 }, { -11271, 10, -4 }, { 1601, 10, -3 }, { 26309, 10, -4 }, { 9729, 10, -4 }, { -964, 10, -3 }, { -22959, 10, -4 }, { 27996, 10, -4 }, { -31387, 10, -4 }, { -19698, 10, -4 }, { -33017, 10, -4 }, { -1863, 10, -4 }, { 15511, 10, -4 }, { -42147, 10, -4 }, { -7673, 10, -4 }, { 9701, 10, -4 }, { -1892, 10, -4 }, { 4558, 10, -4 }, { -4939, 10, -4 }, { 4841, 10, -4 }, { 17211, 10, -4 }, { 20687, 10, -4 }, { 8151, 10, -4 }, { 34471, 10, -4 }, { 22051, 10, -4 }, { 11631, 10, -4 }, { 40939, 10, -4 }, { -635, 10, -4 }, { -24335, 10, -4 }, { -18312, 10, -4 }, { -42066, 10, -4 }, { -6444, 10, -4 }, { 24551, 10, -4 }, { -51983, 10, -4 }, { -42623, 10, -4 }, { -40268, 10, -4 }, { 14204, 10, -4 }, { -6418, 10, -4 } }, z { { -4884, 10, -4 }, { 151, 10, -2 }, { 8441, 10, -4 }, { -1902, 10, -4 }, { 2431, 10, -4 }, { 12639, 10, -4 }, { -38, 10, -3 }, { -7892, 10, -4 }, { 2194, 10, -4 }, { -3845, 10, -4 }, { -10609, 10, -4 }, { 7233, 10, -4 }, { 92, 10, -3 }, { -5611, 10, -4 }, { -13225, 10, -4 }, { 4616, 10, -4 }, { 3913, 10, -4 }, { -7869, 10, -4 }, { -8409, 10, -4 }, { 7649, 10, -4 }, { -4134, 10, -4 }, { 3624, 10, -4 }, { -6996, 10, -4 }, { 6069, 10, -4 }, { 22137, 10, -4 }, { 14688, 10, -4 }, { -17769, 10, -4 }, { -9281, 10, -4 }, { 3018, 10, -4 }, { 12235, 10, -4 }, { 11017, 10, -4 }, { -7473, 10, -4 }, { -16689, 10, -4 }, { 15241, 10, -4 }, { -21218, 10, -4 }, { 10633, 10, -4 }, { 7136, 10, -4 }, { -139, 10, -2 }, { -5548, 10, -4 }, { -1909, 10, -3 }, { -2832, 10, -4 }, { -7262, 10, -4 }, { 6534, 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 "03921A7C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 452978, 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 { 25413, 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 { "10366900 7 18194406589095968671", "10871710 139 17112700843514457236", "1100329 8 18339918342239644580", "12553582 1 18051427170698068969", "13122387 1 17186156470734649263", "13402501 40 18336544919625970643", "13533116 47 18343302587648788737", "1361 2 18340753915226413879", "138480 1 18266458715714128156", "14251705 54 18266457607575454068", "14251757 17 18189607242785099985", "14251757 5 16398332148770057526", "14866123 147 17905888437888533820", "15338160 23 16904643514335870488", "15635459 17 18337390439967747051", "17138139 8 17125611214853942095", "19930381 70 18267298725723847887", "20621476 13 18337948991922155935", "20645477 70 18334849550264320813", "21197605 99 18050855712979690523", "21315764 371 16629090279201585343", "23559900 14 18263641775460855829", "3052486 1 17470740265349694108", "484985 159 14717287777760240530", "5048184 11 18124877012644864252", "5309563 4 18339922623847194029", "653340 110 17189806282757020152", "81228 2 17550395033563657481", "9709674 26 17907295447272891623" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43936, 10, -2 }, { 816, 10, -2 }, { 536, 10, -2 }, { 113, 10, -2 }, { 843, 10, -2 }, { 114, 10, -2 }, { 4, 10, -2 }, { -181, 10, -2 }, { 15, 10, -1 }, { -469, 10, -2 }, { -9, 10, -1 }, { -3, 10, -2 }, { 36, 10, -2 }, { 71, 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 { 900925, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2569, 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, 37, 52, 85, 88, 124, 17, 27, 110, 55, 4, 90, 134, 91, 11, 141, 51, 127, 135, 46, 84, 114, 107, 30, 105, 79, 32, 139, 24, 140, 133, 87, 10, 63, 38, 76, 68, 60, 82, 120, 80, 108, 81, 59, 40, 93, 54, 53, 111, 122, 65, 45, 42, 121, 26, 142, 70, 86, 83, 130, 22, 128, 5, 31, 102, 66, 58, 126, 23, 50, 137, 98, 69, 106, 129, 35, 28, 89, 71, 94, 103, 20, 67, 9, 75, 34, 39, 41, 92, 131, 118, 72, 77, 25, 125, 3, 13, 56, 16, 109, 14, 101, 43, 61, 113, 2, 73, 6, 123, 116, 44, 119, 21, 15, 115, 132, 99, 64, 48, 112, 33, 74, 78, 7, 18, 57, 104, 96, 19, 136, 138, 8, 95, 97, 117, 47, 29, 49, 12, 62, 36, 100 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.38", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.5", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.19", "20 0.19", "21 -0.15", "22 -0.15", "3 -0.73", "31 0.37", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.73", "42 0.15", "43 0.15", "5 0.14", "6 0.3", "7 -0.14", "8 0.14", "9 0.3" } }, { 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 { 8, 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 1 acceptor", "1 3 donor", "1 4 donor", "6 10 17 18 20 21 22 rings", "6 7 11 12 14 15 16 rings" } } }, count { heavy-atom 22, 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 3 } } }