PC-Compounds ::= { { id { id cid 6619281 }, 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 }, element { s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 2, 3, 7, 17, 16, 9, 10, 25, 30, 14, 15, 16, 19, 40, 18, 21, 12, 13, 16, 31, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 18, 20, 21, 22, 41, 42, 23, 43, 24, 25, 26, 24, 44, 45, 27, 28, 46, 29, 47, 29, 48, 49, 50, 51, 52 }, order { double, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -34274, 10, -4 }, { -46013, 10, -4 }, { -35009, 10, -4 }, { 11045, 10, -4 }, { -735, 10, -3 }, { 24209, 10, -4 }, { -21748, 10, -4 }, { 24481, 10, -4 }, { -15115, 10, -4 }, { -6595, 10, -4 }, { 2373, 10, -4 }, { -10164, 10, -4 }, { -793, 10, -4 }, { -18658, 10, -4 }, { -9381, 10, -4 }, { 1294, 10, -3 }, { -27393, 10, -4 }, { -19315, 10, -4 }, { 36066, 10, -4 }, { -29945, 10, -4 }, { -139, 10, -2 }, { 35238, 10, -4 }, { -24671, 10, -4 }, { -16481, 10, -4 }, { 29347, 10, -4 }, { 40449, 10, -4 }, { 2866, 10, -3 }, { 3976, 10, -3 }, { 33866, 10, -4 }, { 18369, 10, -4 }, { 6618, 10, -4 }, { -16285, 10, -4 }, { -7611, 10, -4 }, { 8113, 10, -4 }, { -6401, 10, -4 }, { -27928, 10, -4 }, { -13328, 10, -4 }, { -11937, 10, -4 }, { -3669, 10, -4 }, { 25308, 10, -4 }, { 37228, 10, -4 }, { 4487, 10, -3 }, { -36158, 10, -4 }, { -27084, 10, -4 }, { -12541, 10, -4 }, { 45044, 10, -4 }, { 24245, 10, -4 }, { 43804, 10, -4 }, { 33326, 10, -4 }, { 14655, 10, -4 }, { 25802, 10, -4 }, { 9755, 10, -4 } }, y { { 7074, 10, -4 }, { 11665, 10, -4 }, { 3177, 10, -4 }, { 20339, 10, -4 }, { -29291, 10, -4 }, { -3348, 10, -4 }, { 18623, 10, -4 }, { 24885, 10, -4 }, { -17833, 10, -4 }, { -35014, 10, -4 }, { 34081, 10, -4 }, { 35123, 10, -4 }, { 28548, 10, -4 }, { 22433, 10, -4 }, { 15937, 10, -4 }, { 25751, 10, -4 }, { -6411, 10, -4 }, { -16258, 10, -4 }, { 17264, 10, -4 }, { -7655, 10, -4 }, { -27179, 10, -4 }, { 296, 10, -3 }, { -18291, 10, -4 }, { -28422, 10, -4 }, { -6649, 10, -4 }, { -519, 10, -4 }, { -19895, 10, -4 }, { -13764, 10, -4 }, { -23452, 10, -4 }, { -13879, 10, -4 }, { 44153, 10, -4 }, { 43398, 10, -4 }, { 37717, 10, -4 }, { 26551, 10, -4 }, { 36262, 10, -4 }, { 24447, 10, -4 }, { 14352, 10, -4 }, { 13166, 10, -4 }, { 7755, 10, -4 }, { 30267, 10, -4 }, { 1793, 10, -3 }, { 22139, 10, -4 }, { -347, 10, -4 }, { -186, 10, -2 }, { -36451, 10, -4 }, { 6938, 10, -4 }, { -27956, 10, -4 }, { -16533, 10, -4 }, { -33761, 10, -4 }, { -9447, 10, -4 }, { -21421, 10, -4 }, { -18229, 10, -4 } }, z { { 7877, 10, -4 }, { 774, 10, -4 }, { 2179, 10, -3 }, { -17049, 10, -4 }, { 17064, 10, -4 }, { -18496, 10, -4 }, { 6003, 10, -4 }, { 1409, 10, -4 }, { 17061, 10, -4 }, { 4482, 10, -4 }, { 46, 10, -3 }, { -8244, 10, -4 }, { 14367, 10, -4 }, { -8074, 10, -4 }, { 1388, 10, -3 }, { -6188, 10, -4 }, { -12, 10, -2 }, { 4447, 10, -4 }, { -2654, 10, -4 }, { -14849, 10, -4 }, { -355, 10, -3 }, { 1831, 10, -4 }, { -22635, 10, -4 }, { -17326, 10, -4 }, { -6316, 10, -4 }, { 14248, 10, -4 }, { -1994, 10, -4 }, { 18569, 10, -4 }, { 10448, 10, -4 }, { -26134, 10, -4 }, { 1553, 10, -4 }, { -4408, 10, -4 }, { -18589, 10, -4 }, { 20401, 10, -4 }, { 19826, 10, -4 }, { -13543, 10, -4 }, { -13155, 10, -4 }, { 24155, 10, -4 }, { 9379, 10, -4 }, { 9975, 10, -4 }, { -13534, 10, -4 }, { 1694, 10, -4 }, { -19993, 10, -4 }, { -33251, 10, -4 }, { -23424, 10, -4 }, { 20678, 10, -4 }, { -7751, 10, -4 }, { 28261, 10, -4 }, { 13826, 10, -4 }, { -35432, 10, -4 }, { -28935, 10, -4 }, { -21028, 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 "0065009100000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694139, 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 { 56025, 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 { "12156800 1 13718489705243196140", "12422481 6 17978815432023349265", "12539773 59 18059866094482619643", "12553582 1 18408606989299512664", "12633257 1 18411411813412717112", "12788726 201 18270691874109917616", "13122387 1 18337673010055655522", "14081887 123 18129647643790679544", "14114207 22 16524380243297832066", "19026451 147 17409069740385057998", "19930381 70 18263361546172880323", "20764821 26 18044658834921071690", "20905425 154 17835813262713930510", "21315764 21 17169522195657344030", "238 59 17258199199996326086", "3298306 158 17829321385513817341", "35225 105 18194969543460018662", "463206 1 18336265759942971112", "5309563 4 17257937520640238851", "6287921 2 17342112398720318219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57196, 10, -2 }, { 71, 10, -1 }, { 475, 10, -2 }, { 215, 10, -2 }, { 271, 10, -2 }, { 99, 10, -2 }, { -35, 10, -2 }, { -113, 10, -2 }, { 16, 10, -1 }, { -77, 10, -2 }, { -32, 10, -2 }, { -8, 10, -2 }, { -95, 10, -2 }, { -107, 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 { 1218487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3179, 10, -1 } } } } }, 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 { 4, 146, 161, 167, 157, 126, 207, 18, 52, 132, 181, 63, 134, 105, 184, 137, 1, 107, 162, 141, 51, 155, 31, 172, 210, 53, 74, 187, 133, 178, 135, 92, 28, 173, 151, 159, 24, 3, 70, 2, 200, 103, 120, 148, 6, 37, 15, 140, 115, 19, 179, 124, 139, 25, 185, 101, 50, 106, 119, 5, 99, 121, 183, 49, 164, 7, 143, 208, 163, 199, 211, 8, 41, 201, 100, 20, 198, 174, 197, 205, 194, 118, 27, 136, 9, 152, 48, 69, 123, 16, 182, 43, 196, 54, 209, 153, 104, 127, 45, 83, 212, 195, 71, 191, 36, 66, 170, 114, 11, 81, 91, 190, 177, 39, 84, 60, 154, 94, 44, 169, 93, 98, 102, 64, 156, 13, 204, 213, 59, 77, 125, 206, 95, 80, 192, 42, 129, 33, 110, 38, 188, 30, 82, 202, 131, 171, 160, 10, 138, 14, 32, 111, 175, 96, 193, 89, 12, 23, 85, 150, 67, 186, 78, 56, 147, 189, 86, 108, 76, 79, 65, 97, 116, 176, 165, 55, 203, 26, 122, 29, 75, 130, 22, 68, 149, 88, 72, 90, 34, 180, 87, 117, 21, 128, 144, 57, 112, 166, 73, 46, 168, 113, 35, 40, 62, 17, 109, 158, 145, 47, 142, 61, 58 } } } } }, 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 1.45", "10 -0.41", "11 0.06", "14 0.36", "15 0.36", "16 0.57", "17 -0.01", "18 0.29", "19 0.44", "2 -0.65", "20 -0.15", "21 0.29", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.28", "4 -0.57", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.24", "6 -0.36", "7 -0.85", "8 -0.73", "9 -0.41" } }, { 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 { 82, 10, -1 } }, { 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 { "11", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "5 5 9 10 18 21 rings", "6 17 18 20 21 23 24 rings", "6 22 25 26 27 28 29 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 30, 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 } } }