PC-Compounds ::= { { id { id cid 28783409 }, 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 { 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, 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, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 25, 25 }, aid2 { 7, 9, 13, 8, 11, 30, 7, 18, 21, 24, 22, 24, 7, 8, 12, 26, 27, 10, 28, 29, 16, 17, 14, 31, 32, 15, 33, 34, 35, 36, 21, 22, 18, 37, 19, 38, 20, 39, 40, 23, 41, 23, 42, 43, 44, 45, 25, 46, 47, 48 }, order { single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { -19968, 10, -4 }, { 154, 10, -2 }, { -29135, 10, -4 }, { 45376, 10, -4 }, { 59038, 10, -4 }, { -6454, 10, -4 }, { -18568, 10, -4 }, { 4991, 10, -4 }, { -16601, 10, -4 }, { -28106, 10, -4 }, { 26312, 10, -4 }, { -5098, 10, -4 }, { -24866, 10, -4 }, { 3718, 10, -3 }, { -15747, 10, -4 }, { -36994, 10, -4 }, { -29983, 10, -4 }, { -27445, 10, -4 }, { -47756, 10, -4 }, { -40746, 10, -4 }, { 3586, 10, -3 }, { 49103, 10, -4 }, { -49634, 10, -4 }, { 56545, 10, -4 }, { 67296, 10, -4 }, { 9224, 10, -4 }, { 1753, 10, -4 }, { -13036, 10, -4 }, { -8051, 10, -4 }, { 19, 10, -1 }, { 22667, 10, -4 }, { 30608, 10, -4 }, { 4185, 10, -4 }, { -22658, 10, -4 }, { -35723, 10, -4 }, { -20328, 10, -4 }, { -14917, 10, -4 }, { -35652, 10, -4 }, { -23129, 10, -4 }, { -36043, 10, -4 }, { -54678, 10, -4 }, { -42207, 10, -4 }, { 26868, 10, -4 }, { 51144, 10, -4 }, { -58015, 10, -4 }, { 65788, 10, -4 }, { 77156, 10, -4 }, { 6719, 10, -3 } }, y { { 5691, 10, -4 }, { 11472, 10, -4 }, { 18373, 10, -4 }, { -20477, 10, -4 }, { -682, 10, -4 }, { 22438, 10, -4 }, { 15747, 10, -4 }, { 19252, 10, -4 }, { -8184, 10, -4 }, { -15582, 10, -4 }, { 849, 10, -3 }, { 3247, 10, -3 }, { 8558, 10, -4 }, { 487, 10, -4 }, { 35462, 10, -4 }, { -22462, 10, -4 }, { -15619, 10, -4 }, { 28189, 10, -4 }, { -29377, 10, -4 }, { -22533, 10, -4 }, { -1301, 10, -3 }, { 6177, 10, -4 }, { -29411, 10, -4 }, { -13774, 10, -4 }, { -21697, 10, -4 }, { 28738, 10, -4 }, { 14007, 10, -4 }, { -13436, 10, -4 }, { -8507, 10, -4 }, { 16825, 10, -4 }, { 2745, 10, -4 }, { 17759, 10, -4 }, { 38035, 10, -4 }, { 438, 10, -4 }, { 9969, 10, -4 }, { 17684, 10, -4 }, { 43241, 10, -4 }, { -22507, 10, -4 }, { -10315, 10, -4 }, { 30132, 10, -4 }, { -34731, 10, -4 }, { -22561, 10, -4 }, { -18436, 10, -4 }, { 16728, 10, -4 }, { -34794, 10, -4 }, { -2162, 10, -3 }, { -17486, 10, -4 }, { -32072, 10, -4 } }, z { { 11682, 10, -4 }, { 3733, 10, -4 }, { -5845, 10, -4 }, { -2329, 10, -4 }, { -3819, 10, -4 }, { 1471, 10, -4 }, { 2167, 10, -4 }, { 10478, 10, -4 }, { 8451, 10, -4 }, { 2509, 10, -4 }, { 12867, 10, -4 }, { -806, 10, -3 }, { 25072, 10, -4 }, { 6194, 10, -4 }, { -16486, 10, -4 }, { 10771, 10, -4 }, { -11314, 10, -4 }, { -14987, 10, -4 }, { 521, 10, -3 }, { -16873, 10, -4 }, { 3647, 10, -4 }, { 2204, 10, -4 }, { -8611, 10, -4 }, { -575, 10, -3 }, { -12383, 10, -4 }, { 1407, 10, -3 }, { 19521, 10, -4 }, { 17411, 10, -4 }, { 1561, 10, -4 }, { -4174, 10, -4 }, { 21481, 10, -4 }, { 16883, 10, -4 }, { -9029, 10, -4 }, { 32078, 10, -4 }, { 24846, 10, -4 }, { 29086, 10, -4 }, { -23989, 10, -4 }, { 21556, 10, -4 }, { -1787, 10, -3 }, { -21313, 10, -4 }, { 11642, 10, -4 }, { -27635, 10, -4 }, { 639, 10, -3 }, { 3723, 10, -4 }, { -1294, 10, -3 }, { -23218, 10, -4 }, { -10183, 10, -4 }, { -8897, 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 "01B7333100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 860009, 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 { 45671, 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 { "10254770 206 16819660641106180050", "11552529 35 17917712383563596850", "11809386 21 18261384504223105490", "12422481 6 18272942643742816363", "12633046 712 17846779585832255648", "12633257 1 15338562768174633387", "13690498 29 18410299082113247622", "13757389 114 18190465948012545565", "14114206 34 17313105232879598480", "14950920 106 15913045469042701706", "15361156 5 18189637011161081128", "15475509 8 18335688474058083071", "17357779 13 18264755718215578489", "1813 80 18265047119104316467", "20775530 9 18341888627688775170", "21307412 95 18269270175325341973", "22393880 68 18335699378763932114", "22620623 9 18334286539854173561", "23559900 14 18340478964453030880", "255183 451 17975973478165718655", "2838139 119 11386904702098263051", "3027735 51 18336817624591095739", "437795 70 18117813643491253935", "44062 13 18338231553567822910", "46194498 28 17318716247501953519", "484985 159 17916872322278188947", "497634 4 18131360704191667600", "5081480 168 16371286753045201877", "57262259 84 18335975433117589653", "58260988 647 17559931343383923749", "59755656 520 18054791689491857873", "613672 6 18118669152978011531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48958, 10, -2 }, { 1347, 10, -2 }, { 448, 10, -2 }, { 168, 10, -2 }, { 2191, 10, -2 }, { 158, 10, -2 }, { 24, 10, -2 }, { -1497, 10, -2 }, { -37, 10, -1 }, { -485, 10, -2 }, { -206, 10, -2 }, { -139, 10, -2 }, { 42, 10, -2 }, { 133, 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 { 1040305, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 268, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 25, 49, 61, 78, 36, 96, 77, 104, 114, 24, 12, 38, 3, 102, 80, 111, 76, 79, 66, 18, 28, 92, 37, 119, 35, 27, 94, 32, 105, 109, 54, 95, 117, 99, 85, 34, 72, 74, 5, 106, 110, 7, 20, 59, 51, 121, 56, 64, 6, 29, 93, 82, 70, 68, 103, 8, 42, 73, 87, 50, 53, 21, 16, 55, 115, 4, 17, 15, 33, 118, 43, 2, 116, 71, 52, 88, 75, 46, 69, 101, 57, 22, 108, 97, 113, 90, 112, 81, 11, 60, 30, 48, 89, 67, 65, 31, 9, 100, 83, 41, 91, 120, 10, 14, 39, 86, 107, 40, 84, 45, 62, 63, 58, 123, 47, 98, 44, 26, 19, 122, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.84", "10 -0.14", "11 0.41", "12 -0.15", "13 0.37", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.9", "20 -0.15", "21 0.16", "22 0.16", "23 -0.15", "24 0.48", "25 0.14", "3 -0.62", "30 0.36", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.62", "6 -0.14", "7 0.41", "8 0.41", "9 0.51" } }, { 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 { 7, 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 { "9", "1 1 cation", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 4 5 24 cation", "6 10 16 17 19 20 23 rings", "6 3 6 7 12 15 18 rings", "6 4 5 14 21 22 24 rings" } } }, count { heavy-atom 25, 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 } } }