PC-Compounds ::= { { id { id cid 46195908 }, 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 }, element { o, o, 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, h, h, h, h }, isotope { { aid 7, value 13 }, { aid 11, value 13 }, { aid 14, value 13 }, { aid 15, value 13 }, { aid 17, value 13 }, { aid 18, value 13 }, { aid 20, value 13 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 54, 20, 4, 7, 21, 22, 8, 23, 24, 6, 9, 25, 26, 10, 27, 28, 11, 29, 30, 14, 31, 32, 12, 33, 34, 13, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 44, 17, 45, 19, 46, 47, 48, 20, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 11, lbottom 45, right 17, rtop 13, rbottom 48, parity same, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 72445, 10, -4 }, { 61491, 10, -4 }, { 2, 10, -4 }, { 1203, 10, -3 }, { -31516, 10, -4 }, { -44437, 10, -4 }, { -12502, 10, -4 }, { 24607, 10, -4 }, { -20967, 10, -4 }, { -55254, 10, -4 }, { -24864, 10, -4 }, { -8128, 10, -4 }, { -51392, 10, -4 }, { 36709, 10, -4 }, { -37257, 10, -4 }, { 2162, 10, -4 }, { -48394, 10, -4 }, { 49385, 10, -4 }, { 14496, 10, -4 }, { 61387, 10, -4 }, { 2235, 10, -4 }, { -1931, 10, -4 }, { 984, 10, -3 }, { 13816, 10, -4 }, { -27122, 10, -4 }, { -33877, 10, -4 }, { -42215, 10, -4 }, { -48455, 10, -4 }, { -10546, 10, -4 }, { -1452, 10, -3 }, { 26704, 10, -4 }, { 2291, 10, -3 }, { -18297, 10, -4 }, { -25475, 10, -4 }, { -58059, 10, -4 }, { -64246, 10, -4 }, { -26187, 10, -4 }, { -23082, 10, -4 }, { -10872, 10, -4 }, { -3408, 10, -4 }, { -43212, 10, -4 }, { -599, 10, -2 }, { 3452, 10, -3 }, { 38461, 10, -4 }, { -37026, 10, -4 }, { -2547, 10, -4 }, { 5266, 10, -4 }, { -56386, 10, -4 }, { 51737, 10, -4 }, { 47737, 10, -4 }, { 19675, 10, -4 }, { 21477, 10, -4 }, { 11787, 10, -4 }, { 80444, 10, -4 } }, y { { -3283, 10, -4 }, { 1572, 10, -4 }, { -19226, 10, -4 }, { -13601, 10, -4 }, { 15702, 10, -4 }, { 1373, 10, -3 }, { -19531, 10, -4 }, { -13589, 10, -4 }, { 23916, 10, -4 }, { 6172, 10, -4 }, { -24848, 10, -4 }, { 26962, 10, -4 }, { -7904, 10, -4 }, { -8263, 10, -4 }, { -24488, 10, -4 }, { 35631, 10, -4 }, { -17269, 10, -4 }, { -7869, 10, -4 }, { 38747, 10, -4 }, { -2562, 10, -4 }, { -29375, 10, -4 }, { -13076, 10, -4 }, { -3379, 10, -4 }, { -19614, 10, -4 }, { 6036, 10, -4 }, { 20755, 10, -4 }, { 847, 10, -3 }, { 23539, 10, -4 }, { -25766, 10, -4 }, { -941, 10, -3 }, { -23771, 10, -4 }, { -7392, 10, -4 }, { 18647, 10, -4 }, { 33441, 10, -4 }, { 12104, 10, -4 }, { 5552, 10, -4 }, { -19286, 10, -4 }, { -35266, 10, -4 }, { 31937, 10, -4 }, { 17463, 10, -4 }, { -7278, 10, -4 }, { -12076, 10, -4 }, { 1831, 10, -4 }, { -14516, 10, -4 }, { -3088, 10, -3 }, { 45065, 10, -4 }, { 30558, 10, -4 }, { -18434, 10, -4 }, { -18001, 10, -4 }, { -1454, 10, -4 }, { 29543, 10, -4 }, { 44946, 10, -4 }, { 44164, 10, -4 }, { -2, 10, -3 } }, z { { 6605, 10, -4 }, { -12739, 10, -4 }, { 4301, 10, -4 }, { -3299, 10, -4 }, { 3074, 10, -4 }, { -4879, 10, -4 }, { -4543, 10, -4 }, { 5416, 10, -4 }, { -4412, 10, -4 }, { 2935, 10, -4 }, { 2772, 10, -4 }, { 3375, 10, -4 }, { 7636, 10, -4 }, { -2318, 10, -4 }, { -5696, 10, -4 }, { -391, 10, -3 }, { -3709, 10, -4 }, { 6216, 10, -4 }, { 4416, 10, -4 }, { -1242, 10, -4 }, { 7805, 10, -4 }, { 13174, 10, -4 }, { -662, 10, -3 }, { -12297, 10, -4 }, { 5698, 10, -4 }, { 12521, 10, -4 }, { -14238, 10, -4 }, { -7706, 10, -4 }, { -13362, 10, -4 }, { -8267, 10, -4 }, { 8909, 10, -4 }, { 14304, 10, -4 }, { -1366, 10, -3 }, { -7476, 10, -4 }, { 1173, 10, -3 }, { -333, 10, -3 }, { 12096, 10, -4 }, { 5717, 10, -4 }, { 12765, 10, -4 }, { 6189, 10, -4 }, { 1485, 10, -3 }, { 13173, 10, -4 }, { -6029, 10, -4 }, { -11164, 10, -4 }, { -14511, 10, -4 }, { -6915, 10, -4 }, { -13121, 10, -4 }, { -11016, 10, -4 }, { 9669, 10, -4 }, { 14947, 10, -4 }, { 7298, 10, -4 }, { -1293, 10, -4 }, { 13533, 10, -4 }, { 1959, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C0E4C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 3532, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20354, 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 { "10087517 78 18410570686711838238", "10730089 173 18410575072047592162", "10864689 126 18196369217430754260", "1100329 8 18410576201887631177", "12596602 18 17313104128993843643", "12838862 33 18337657626158339813", "13402501 40 18341610408349859936", "14647877 51 18268145546882059216", "14765038 42 18128831737680906617", "18336668 15 18113621196384458325", "20721686 56 18191868036328569835", "20765182 5 18341615876001710529", "5047190 69 18340757201108445824", "57676310 188 18046354291164821252", "59567204 34 18410293618672143156", "7062679 6 18335424564633112214" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 1531, 10, -2 }, { 441, 10, -2 }, { 86, 10, -2 }, { 2099, 10, -2 }, { 447, 10, -2 }, { -4, 10, -2 }, { -47, 10, -1 }, { 17, 10, -2 }, { -229, 10, -2 }, { -5, 10, -2 }, { 25, 10, -2 }, { -3, 10, -2 }, { -25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 732762, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2526, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 59, 15, 25, 27, 86, 67, 51, 94, 6, 50, 32, 3, 82, 19, 65, 37, 7, 47, 12, 52, 73, 14, 111, 41, 17, 44, 2, 45, 66, 30, 72, 8, 40, 49, 43, 61, 91, 80, 62, 98, 64, 48, 75, 42, 84, 31, 35, 93, 21, 4, 83, 110, 26, 39, 77, 103, 20, 97, 92, 38, 54, 18, 53, 24, 87, 63, 60, 70, 81, 85, 108, 16, 13, 109, 9, 11, 100, 29, 99, 101, 88, 74, 5, 106, 96, 22, 102, 90, 36, 107, 89, 55, 78, 69, 68, 10, 58, 33, 95, 71, 28, 79, 104, 76, 34, 23, 57, 46, 105 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.65", "11 0.14", "13 0.14", "15 -0.29", "17 -0.29", "18 0.06", "2 -0.57", "20 0.66", "45 0.15", "48 0.15", "54 0.5" } }, { 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 { 15, 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 { "4", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "3 1 2 20 anion" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 7, covalent-unit 1, tautomers 1 } } }