PC-Compounds ::= { { id { id cid 33528 }, 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 }, element { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14 }, aid2 { 3, 14, 12, 9, 12, 5, 6, 15, 16, 7, 17, 18, 8, 19, 20, 9, 21, 22, 10, 23, 24, 25, 26, 11, 27, 28, 29, 30, 31, 13, 14, 32, 33 }, 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, double, 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 }, conformers { { x { { 35887, 10, -4 }, { 32035, 10, -4 }, { 28145, 10, -4 }, { -21786, 10, -4 }, { -9796, 10, -4 }, { -356, 10, -2 }, { 368, 10, -3 }, { -47162, 10, -4 }, { 15501, 10, -4 }, { -60658, 10, -4 }, { -72206, 10, -4 }, { 35188, 10, -4 }, { 47785, 10, -4 }, { 48987, 10, -4 }, { -20821, 10, -4 }, { -21268, 10, -4 }, { -9898, 10, -4 }, { -10916, 10, -4 }, { -36494, 10, -4 }, { -36346, 10, -4 }, { 389, 10, -3 }, { 4652, 10, -4 }, { -46028, 10, -4 }, { -46793, 10, -4 }, { 1527, 10, -3 }, { 14754, 10, -4 }, { -61129, 10, -4 }, { -61764, 10, -4 }, { -81753, 10, -4 }, { -72214, 10, -4 }, { -71571, 10, -4 }, { 54852, 10, -4 }, { 57409, 10, -4 } }, y { { 17308, 10, -4 }, { -20403, 10, -4 }, { 2525, 10, -4 }, { 466, 10, -4 }, { 811, 10, -4 }, { 176, 10, -4 }, { 1948, 10, -4 }, { 487, 10, -4 }, { 1681, 10, -4 }, { -748, 10, -4 }, { -115, 10, -4 }, { -864, 10, -3 }, { -4399, 10, -4 }, { 8903, 10, -4 }, { -8287, 10, -4 }, { 9271, 10, -4 }, { -8275, 10, -4 }, { 9292, 10, -4 }, { 8732, 10, -4 }, { -8863, 10, -4 }, { 11221, 10, -4 }, { -6281, 10, -4 }, { -7731, 10, -4 }, { 9841, 10, -4 }, { -7687, 10, -4 }, { 9882, 10, -4 }, { -1022, 10, -3 }, { 7323, 10, -4 }, { -1024, 10, -4 }, { 9393, 10, -4 }, { -8242, 10, -4 }, { -11403, 10, -4 }, { 14163, 10, -4 } }, z { { 129, 10, -4 }, { 344, 10, -4 }, { 3572, 10, -4 }, { -1638, 10, -4 }, { 7898, 10, -4 }, { 4972, 10, -4 }, { 698, 10, -4 }, { -5042, 10, -4 }, { 10345, 10, -4 }, { 2042, 10, -4 }, { -7826, 10, -4 }, { -775, 10, -4 }, { -7362, 10, -4 }, { -7356, 10, -4 }, { -8187, 10, -4 }, { -8174, 10, -4 }, { 14043, 10, -4 }, { 14762, 10, -4 }, { 11778, 10, -4 }, { 11144, 10, -4 }, { -5161, 10, -4 }, { -6496, 10, -4 }, { -12215, 10, -4 }, { -10755, 10, -4 }, { 16043, 10, -4 }, { 17585, 10, -4 }, { 754, 10, -3 }, { 9379, 10, -4 }, { -2552, 10, -4 }, { -13251, 10, -4 }, { -15132, 10, -4 }, { -11522, 10, -4 }, { -11641, 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 "000082F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 431, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25385, 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 { "11287383 113 18113621213732833331", "117890 112 13767920205302192239", "12714333 28 16370724833778214833", "12730499 353 18186527613404323458", "12916748 109 16515402950237814101", "13533116 47 18271525308228983083", "13668630 136 17275108336148554791", "13836976 161 18273218603759966526", "14251718 22 17894632573961455019", "15048467 5 15357696396880949413", "15242439 84 18186523219721071865", "15348495 7 11239704310823820839", "17834072 33 18413387652977150295", "17834076 25 15936407845038573065", "18222031 100 16056880247425104881", "20281389 69 12973879304760373047", "20369508 70 17346873455782826168", "20645477 70 18338800013933123654", "21150785 3 18411698824871323917", "220451 1 18131915966665364103", "221357 26 18335701628530716908", "22289505 5 18187080642205018860", "23402539 116 11312055431664417449", "23402655 69 18410298021129458232", "29717793 49 17703798006759870348", "300161 21 18334289903003022051", "3060560 45 18410863174844318294", "351380 3 17203889656624130375", "42 15 11384117440206032376", "42788 4 18410855465082616041", "465052 167 16917352553774522773", "522135 26 18413670206001195338", "5374978 207 8502656999786123494", "542803 24 18408885127450449457", "6025842 7 18409168797118888854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28111, 10, -2 }, { 1671, 10, -2 }, { 122, 10, -2 }, { 91, 10, -2 }, { 2542, 10, -2 }, { 13, 10, -2 }, { 3, 10, -2 }, { -35, 10, -2 }, { -495, 10, -2 }, { -218, 10, -2 }, { -4, 10, -2 }, { 2, 10, -2 }, { -4, 10, -2 }, { -1, 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 { 527394, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 176, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 56, 36, 144, 34, 96, 150, 143, 43, 105, 6, 67, 114, 89, 9, 140, 19, 97, 124, 100, 153, 14, 41, 130, 2, 137, 51, 152, 142, 80, 138, 50, 123, 52, 94, 13, 87, 3, 84, 116, 68, 42, 18, 101, 154, 117, 40, 151, 7, 8, 127, 37, 38, 145, 107, 139, 78, 73, 55, 136, 11, 16, 46, 111, 119, 10, 22, 20, 45, 5, 113, 82, 49, 39, 133, 85, 129, 62, 128, 146, 53, 48, 75, 70, 59, 24, 79, 69, 77, 106, 147, 35, 90, 141, 4, 104, 44, 71, 30, 126, 99, 110, 29, 72, 109, 12, 61, 81, 76, 54, 32, 92, 33, 60, 25, 121, 31, 58, 122, 74, 112, 65, 28, 135, 103, 95, 47, 108, 27, 115, 21, 83, 131, 125, 66, 15, 98, 63, 148, 102, 93, 23, 118, 88, 64, 120, 132, 17, 149, 86, 26, 134, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.09", "12 0.62", "13 -0.14", "14 -0.05", "2 -0.57", "3 -0.37", "32 0.15", "33 0.15", "9 0.3" } }, { 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 { "5", "1 11 hydrophobe", "1 2 acceptor", "3 4 5 7 hydrophobe", "3 6 8 10 hydrophobe", "5 1 3 12 13 14 rings" } } }, count { heavy-atom 14, 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 } } }