PC-Compounds ::= { { id { id cid 45272116 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 23, 29, 4, 5, 6, 9, 30, 31, 7, 12, 8, 13, 8, 11, 14, 10, 32, 33, 15, 34, 35, 16, 36, 37, 38, 17, 39, 18, 40, 21, 41, 42, 19, 22, 18, 43, 44, 20, 25, 23, 26, 45, 46, 47, 24, 48, 24, 49, 27, 50, 28, 51, 28, 52, 53, 54, 55, 56 }, order { double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, 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, 53, 54, 55, 56 }, conformers { { x { { 6525, 10, -4 }, { 49535, 10, -4 }, { -28099, 10, -4 }, { -42438, 10, -4 }, { -19036, 10, -4 }, { -21617, 10, -4 }, { -6482, 10, -4 }, { -796, 10, -3 }, { -50045, 10, -4 }, { -65061, 10, -4 }, { 6159, 10, -4 }, { -23224, 10, -4 }, { -26746, 10, -4 }, { 1038, 10, -4 }, { -72093, 10, -4 }, { 17852, 10, -4 }, { -17633, 10, -4 }, { -395, 10, -3 }, { 30259, 10, -4 }, { 41153, 10, -4 }, { -86935, 10, -4 }, { 1621, 10, -3 }, { 3932, 10, -3 }, { 26924, 10, -4 }, { 32092, 10, -4 }, { 53559, 10, -4 }, { 44489, 10, -4 }, { 55202, 10, -4 }, { 51002, 10, -4 }, { -45927, 10, -4 }, { -44566, 10, -4 }, { -45799, 10, -4 }, { -48525, 10, -4 }, { -69473, 10, -4 }, { -66586, 10, -4 }, { -1563, 10, -3 }, { -32259, 10, -4 }, { -25159, 10, -4 }, { -37375, 10, -4 }, { 11755, 10, -4 }, { -70812, 10, -4 }, { -67547, 10, -4 }, { -21289, 10, -4 }, { 2943, 10, -4 }, { -9186, 10, -3 }, { -88546, 10, -4 }, { -91771, 10, -4 }, { 6652, 10, -4 }, { 25559, 10, -4 }, { 2402, 10, -3 }, { 62169, 10, -4 }, { 4577, 10, -3 }, { 6485, 10, -3 }, { 42368, 10, -4 }, { 52167, 10, -4 }, { 59973, 10, -4 } }, y { { 27236, 10, -4 }, { -15488, 10, -4 }, { 4794, 10, -4 }, { 6828, 10, -4 }, { 13698, 10, -4 }, { -6387, 10, -4 }, { 8254, 10, -4 }, { -446, 10, -3 }, { -669, 10, -4 }, { 2364, 10, -4 }, { 14871, 10, -4 }, { 26646, 10, -4 }, { -1794, 10, -3 }, { -14544, 10, -4 }, { -4625, 10, -4 }, { 7259, 10, -4 }, { -27806, 10, -4 }, { -26155, 10, -4 }, { 8175, 10, -4 }, { 488, 10, -4 }, { -1337, 10, -4 }, { -1114, 10, -4 }, { -7886, 10, -4 }, { -8672, 10, -4 }, { 16549, 10, -4 }, { 1404, 10, -4 }, { 17335, 10, -4 }, { 9777, 10, -4 }, { -28595, 10, -4 }, { 3547, 10, -4 }, { 17555, 10, -4 }, { 2058, 10, -4 }, { -11475, 10, -4 }, { -861, 10, -4 }, { 13198, 10, -4 }, { 30815, 10, -4 }, { 2563, 10, -3 }, { 33953, 10, -4 }, { -19325, 10, -4 }, { -13534, 10, -4 }, { -15478, 10, -4 }, { -1558, 10, -4 }, { -36901, 10, -4 }, { -33956, 10, -4 }, { -4546, 10, -4 }, { 9424, 10, -4 }, { -6449, 10, -4 }, { -1823, 10, -4 }, { -15152, 10, -4 }, { 22537, 10, -4 }, { -4306, 10, -4 }, { 23827, 10, -4 }, { 10399, 10, -4 }, { -3478, 10, -3 }, { -28287, 10, -4 }, { -33098, 10, -4 } }, z { { 1684, 10, -4 }, { 20422, 10, -4 }, { -6171, 10, -4 }, { -654, 10, -3 }, { -107, 10, -3 }, { -10915, 10, -4 }, { -2507, 10, -4 }, { -8726, 10, -4 }, { 4454, 10, -4 }, { 4489, 10, -4 }, { 1824, 10, -4 }, { 473, 10, -3 }, { -16917, 10, -4 }, { -12714, 10, -4 }, { 1613, 10, -3 }, { 6131, 10, -4 }, { -20788, 10, -4 }, { -1873, 10, -3 }, { -387, 10, -4 }, { 436, 10, -3 }, { 16448, 10, -4 }, { 17169, 10, -4 }, { 15483, 10, -4 }, { 21836, 10, -4 }, { -1151, 10, -3 }, { -2157, 10, -4 }, { -17862, 10, -4 }, { -13195, 10, -4 }, { 15032, 10, -4 }, { -1641, 10, -3 }, { -6103, 10, -4 }, { 14203, 10, -4 }, { 3359, 10, -4 }, { -5017, 10, -4 }, { 5263, 10, -4 }, { 11403, 10, -4 }, { 10833, 10, -4 }, { -3188, 10, -4 }, { -1858, 10, -3 }, { -11376, 10, -4 }, { 15272, 10, -4 }, { 25622, 10, -4 }, { -25486, 10, -4 }, { -21853, 10, -4 }, { 7213, 10, -4 }, { 17645, 10, -4 }, { 24831, 10, -4 }, { 22303, 10, -4 }, { 30454, 10, -4 }, { -15637, 10, -4 }, { 124, 10, -3 }, { -26476, 10, -4 }, { -18144, 10, -4 }, { 17682, 10, -4 }, { 4153, 10, -4 }, { 19369, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2CC3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 853233, 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 { 40715, 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 { "10165383 225 17846510230883371645", "10674148 151 17418386783323132060", "12236239 1 18261108552579624836", "12422481 6 18201434740772708231", "12553582 1 18342444972072146516", "12633257 1 17417512692383954666", "12730499 353 16877943862844968520", "12788726 201 18341333310040211384", "13009979 54 18193263106325849648", "13140716 1 18058157513780065205", "13383668 1 12685356505201787632", "13533116 47 18040155123445417641", "13726171 33 17913780680491680356", "13782708 43 15358249382156933800", "14294032 229 18131634466103797645", "15537594 2 18335698368850414454", "16728300 4 18118391861473689315", "16752209 62 18200294594058119724", "1813 80 17825373099946879458", "19319366 153 18187078494800063330", "21033648 29 16056589997788062142", "21781051 124 18342190972159730847", "22182313 1 18057322782712641645", "22956985 138 17981052907799608303", "23522609 53 18118150068132998909", "23569914 2 13395507752837382059", "2838139 119 13254811109842077587", "3009799 131 7925636562432281069", "3178227 256 18271821146214518273", "34797466 226 15864076498238099909", "4340502 62 17240486943708766569", "46194498 28 15936410065552425078", "465052 167 18333734619951320089", "5104073 3 17986937730032367291", "5385378 56 17703520896092691143", "54039377 194 18261107410345450650", "59755656 215 16988293001555508885" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58009, 10, -2 }, { 1594, 10, -2 }, { 266, 10, -2 }, { 214, 10, -2 }, { 2467, 10, -2 }, { 94, 10, -2 }, { 43, 10, -2 }, { 46, 10, -2 }, { 837, 10, -2 }, { -111, 10, -2 }, { -9, 10, -1 }, { -108, 10, -2 }, { 126, 10, -2 }, { -306, 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 { 1268429, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3176, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 103, 188, 116, 160, 110, 180, 196, 170, 25, 113, 77, 163, 186, 181, 158, 164, 39, 31, 153, 146, 130, 126, 131, 177, 41, 125, 123, 121, 54, 187, 167, 40, 12, 27, 129, 143, 174, 148, 108, 58, 99, 73, 141, 119, 166, 80, 115, 109, 137, 194, 199, 8, 48, 53, 165, 149, 64, 192, 168, 95, 169, 151, 49, 83, 6, 197, 132, 82, 133, 101, 102, 68, 178, 182, 157, 159, 198, 75, 11, 55, 91, 45, 47, 112, 84, 7, 78, 173, 89, 4, 90, 179, 57, 33, 38, 128, 71, 10, 66, 162, 50, 97, 183, 172, 140, 155, 9, 76, 127, 72, 150, 135, 56, 118, 18, 61, 28, 144, 98, 175, 85, 36, 67, 189, 122, 154, 34, 92, 106, 147, 26, 142, 124, 51, 152, 21, 35, 111, 94, 81, 191, 70, 134, 17, 145, 43, 87, 30, 120, 185, 105, 52, 161, 24, 117, 37, 139, 15, 63, 46, 104, 114, 96, 32, 16, 62, 138, 42, 22, 65, 13, 100, 190, 193, 2, 176, 74, 107, 93, 59, 88, 60, 86, 29, 14, 69, 184, 171, 5, 20, 195, 3, 19, 79, 23, 156, 136 } } } } }, 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 -0.57", "11 0.57", "12 0.18", "13 -0.15", "14 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "2 -0.36", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 0.05", "39 0.15", "4 0.26", "40 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.33", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.15", "7 -0.09" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 cation", "5 3 5 6 7 8 rings", "6 16 19 20 22 23 24 rings", "6 19 20 25 26 27 28 rings", "6 6 8 13 14 17 18 rings" } } }, count { heavy-atom 29, 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 } } }