PC-Compound ::= { id { id cid 3179723 }, 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, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 18, 21, 26, 29, 27, 29, 34, 37, 35, 38, 13, 18, 48, 19, 20, 21, 10, 11, 23, 30, 12, 30, 14, 15, 39, 16, 40, 41, 17, 42, 43, 17, 44, 45, 46, 47, 19, 49, 50, 22, 51, 52, 23, 24, 25, 53, 54, 26, 55, 28, 56, 27, 28, 57, 58, 59, 31, 32, 33, 34, 60, 36, 61, 35, 36, 62, 63, 64, 65, 66, 67, 68 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single, single, double, 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, 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, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -21948, 10, -4 }, { 1461, 10, -4 }, { -53777, 10, -4 }, { -38054, 10, -4 }, { 5666, 10, -3 }, { 81732, 10, -4 }, { -41798, 10, -4 }, { -18956, 10, -4 }, { 16997, 10, -4 }, { 23817, 10, -4 }, { 24288, 10, -4 }, { 36802, 10, -4 }, { -46897, 10, -4 }, { -62122, 10, -4 }, { -42849, 10, -4 }, { -65507, 10, -4 }, { -52985, 10, -4 }, { -29659, 10, -4 }, { -26669, 10, -4 }, { -26577, 10, -4 }, { -4831, 10, -4 }, { -29332, 10, -4 }, { 2442, 10, -4 }, { -40972, 10, -4 }, { -20159, 10, -4 }, { -43067, 10, -4 }, { -34088, 10, -4 }, { -22521, 10, -4 }, { -5053, 10, -3 }, { 36181, 10, -4 }, { 47852, 10, -4 }, { 46626, 10, -4 }, { 60436, 10, -4 }, { 57984, 10, -4 }, { 70568, 10, -4 }, { 71793, 10, -4 }, { 43451, 10, -4 }, { 94208, 10, -4 }, { -43199, 10, -4 }, { -65743, 10, -4 }, { -6688, 10, -3 }, { -43854, 10, -4 }, { -32558, 10, -4 }, { -68017, 10, -4 }, { -74167, 10, -4 }, { -55089, 10, -4 }, { -49087, 10, -4 }, { -47124, 10, -4 }, { -21185, 10, -4 }, { -35862, 10, -4 }, { -35902, 10, -4 }, { -20889, 10, -4 }, { 137, 10, -4 }, { -316, 10, -4 }, { -48212, 10, -4 }, { -11158, 10, -4 }, { -15488, 10, -4 }, { -5857, 10, -3 }, { -49932, 10, -4 }, { 36691, 10, -4 }, { 61697, 10, -4 }, { 81233, 10, -4 }, { 37127, 10, -4 }, { 38979, 10, -4 }, { 44284, 10, -4 }, { 96501, 10, -4 }, { 94649, 10, -4 }, { 101985, 10, -4 } }, y { { 7915, 10, -4 }, { -3127, 10, -4 }, { -27194, 10, -4 }, { -45371, 10, -4 }, { -12527, 10, -4 }, { -8878, 10, -4 }, { 19611, 10, -4 }, { 7031, 10, -4 }, { 16162, 10, -4 }, { 9799, 10, -4 }, { 21128, 10, -4 }, { 17907, 10, -4 }, { 1838, 10, -3 }, { 18962, 10, -4 }, { 3024, 10, -3 }, { 3386, 10, -3 }, { 41125, 10, -4 }, { 14238, 10, -4 }, { 17586, 10, -4 }, { -3787, 10, -4 }, { 6128, 10, -4 }, { -1509, 10, -3 }, { 17611, 10, -4 }, { -14979, 10, -4 }, { -25696, 10, -4 }, { -25584, 10, -4 }, { -35965, 10, -4 }, { -36314, 10, -4 }, { -39748, 10, -4 }, { 11153, 10, -4 }, { 6011, 10, -4 }, { -836, 10, -4 }, { 7843, 10, -4 }, { -5851, 10, -4 }, { -402, 10, -3 }, { 2825, 10, -4 }, { -13967, 10, -4 }, { -6581, 10, -4 }, { 8985, 10, -4 }, { 14508, 10, -4 }, { 13649, 10, -4 }, { 27589, 10, -4 }, { 33572, 10, -4 }, { 37198, 10, -4 }, { 35957, 10, -4 }, { 47499, 10, -4 }, { 4758, 10, -3 }, { 25236, 10, -4 }, { 2704, 10, -3 }, { 19136, 10, -4 }, { 187, 10, -4 }, { -7567, 10, -4 }, { 27038, 10, -4 }, { 1831, 10, -3 }, { -694, 10, -3 }, { -25856, 10, -4 }, { -44524, 10, -4 }, { -46902, 10, -4 }, { -38175, 10, -4 }, { -2075, 10, -4 }, { 13135, 10, -4 }, { 4618, 10, -4 }, { -19958, 10, -4 }, { -4269, 10, -4 }, { -19509, 10, -4 }, { 4108, 10, -4 }, { -11565, 10, -4 }, { -11109, 10, -4 } }, z { { -7116, 10, -4 }, { 25799, 10, -4 }, { -7249, 10, -4 }, { -9017, 10, -4 }, { -27246, 10, -4 }, { -15821, 10, -4 }, { -4034, 10, -4 }, { 20386, 10, -4 }, { 14305, 10, -4 }, { 4677, 10, -4 }, { 24396, 10, -4 }, { 21363, 10, -4 }, { -17467, 10, -4 }, { -17846, 10, -4 }, { -26127, 10, -4 }, { -1779, 10, -3 }, { -22707, 10, -4 }, { 57, 10, -4 }, { 14515, 10, -4 }, { 26782, 10, -4 }, { 20603, 10, -4 }, { 1729, 10, -3 }, { 13832, 10, -4 }, { 9568, 10, -4 }, { 1626, 10, -3 }, { 992, 10, -4 }, { -17, 10, -4 }, { 7494, 10, -4 }, { -13563, 10, -4 }, { 9537, 10, -4 }, { 3004, 10, -4 }, { -9086, 10, -4 }, { 8737, 10, -4 }, { -15445, 10, -4 }, { -9712, 10, -4 }, { 238, 10, -3 }, { -32432, 10, -4 }, { -9302, 10, -4 }, { -21714, 10, -4 }, { -27196, 10, -4 }, { -9541, 10, -4 }, { -36724, 10, -4 }, { -24453, 10, -4 }, { -7657, 10, -4 }, { -24154, 10, -4 }, { -31354, 10, -4 }, { -1475, 10, -3 }, { 2541, 10, -4 }, { 14617, 10, -4 }, { 2026, 10, -3 }, { 30971, 10, -4 }, { 35373, 10, -4 }, { 18892, 10, -4 }, { 3279, 10, -4 }, { 10309, 10, -4 }, { 22341, 10, -4 }, { 6689, 10, -4 }, { -11484, 10, -4 }, { -24394, 10, -4 }, { -13247, 10, -4 }, { 18151, 10, -4 }, { 7411, 10, -4 }, { -2579, 10, -3 }, { -34866, 10, -4 }, { -41841, 10, -4 }, { -8626, 10, -4 }, { 441, 10, -4 }, { -15541, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003084CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1039456, 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 { 66135, 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 { "10952577 141 17750233612849016501", "11200772 48 18334292037834104029", "11410812 94 18187361039682787420", "12120059 9 18342728587145421874", "12559416 138 16630254610913701654", "12717326 150 16558480698938030423", "12977781 61 17987221403869011073", "1361 87 18202566180955020248", "13690498 29 18261960746815159377", "13757389 114 18187075119230848749", "14004919 189 14979664559582129205", "14856354 85 17241059807433164699", "15198563 99 18116133628658338045", "15510800 12 17846780715513648706", "17627616 140 18336833000843664834", "18603816 31 16559029420176469807", "19315092 285 14189277267148253914", "21033650 10 18041272244871481417", "21223535 225 16877950438730114468", "21307412 95 18343585114343880072", "22122407 14 13262936521349418047", "24771750 20 17831000340439091093", "25025965 108 16628553567731163230", "3610482 184 17458056041318576697", "44880568 143 18261391183135101460", "484985 159 17917439743709387883", "508706 21 18335144244897122322", "6009941 240 18413106139609615084", "6431902 208 17346608460891035354", "6608658 132 17385989660184022853" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71692, 10, -2 }, { 2191, 10, -2 }, { 496, 10, -2 }, { 313, 10, -2 }, { 4317, 10, -2 }, { 268, 10, -2 }, { 23, 10, -2 }, { -297, 10, -2 }, { 1633, 10, -2 }, { -153, 10, -1 }, { 274, 10, -2 }, { 69, 10, -2 }, { -7, 10, -1 }, { 505, 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 { 1547966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 394, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 223, 100, 144, 82, 189, 250, 113, 94, 210, 254, 238, 185, 80, 24, 130, 228, 198, 230, 69, 84, 199, 216, 60, 77, 252, 83, 12, 159, 107, 262, 253, 161, 175, 194, 258, 105, 18, 176, 196, 59, 30, 170, 87, 247, 114, 2, 204, 206, 193, 36, 47, 139, 249, 188, 195, 42, 20, 261, 232, 56, 45, 86, 192, 115, 248, 263, 181, 85, 117, 81, 226, 183, 234, 119, 205, 37, 92, 89, 214, 260, 6, 78, 219, 167, 103, 147, 91, 150, 151, 143, 209, 121, 169, 58, 255, 155, 9, 197, 57, 152, 182, 256, 46, 75, 122, 93, 14, 213, 55, 211, 237, 173, 190, 35, 53, 235, 229, 239, 44, 212, 76, 245, 109, 133, 244, 19, 217, 111, 241, 246, 200, 220, 13, 132, 123, 63, 177, 166, 102, 128, 5, 236, 145, 127, 168, 118, 27, 187, 186, 142, 101, 221, 15, 222, 110, 201, 148, 137, 163, 41, 164, 257, 135, 203, 116, 72, 120, 90, 22, 49, 104, 208, 29, 131, 124, 66, 23, 67, 231, 174, 10, 50, 259, 28, 215, 32, 233, 39, 65, 184, 51, 88, 146, 138, 125, 178, 31, 179, 17, 153, 26, 33, 227, 98, 99, 7, 224, 251, 79, 62, 160, 3, 129, 154, 243, 64, 61, 112, 240, 242, 180, 191, 207, 126, 225, 40, 68, 171, 74, 97, 11, 165, 48, 106, 172, 149, 108, 136, 140, 52, 71, 43, 21, 16, 96, 95, 162, 218, 54, 134, 34, 73, 70, 156, 38, 8, 202, 25, 158, 141, 4, 157 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.57", "10 -0.71", "11 -0.42", "12 -0.23", "13 0.3", "18 0.57", "19 0.36", "2 -0.57", "20 0.44", "21 0.57", "22 -0.14", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.36", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 0.08", "35 0.08", "36 -0.15", "37 0.28", "38 0.28", "4 -0.36", "48 0.37", "5 -0.36", "55 0.15", "56 0.15", "57 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "7 -0.73", "8 -0.66", "9 0.58" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 136, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 10 12 30 cation", "5 13 14 15 16 17 rings", "5 3 4 26 27 29 rings", "5 9 10 11 12 30 rings", "6 22 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 38, 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 2 } }