PC-Compounds ::= { { id { id cid 43738502 }, 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 { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 14, 5, 7, 21, 11, 17, 14, 32, 33, 6, 9, 8, 10, 11, 19, 20, 14, 22, 23, 12, 24, 13, 25, 15, 13, 26, 27, 16, 28, 18, 29, 18, 30, 31 }, order { double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -19077, 10, -4 }, { -139, 10, -4 }, { 29655, 10, -4 }, { -6055, 10, -4 }, { -13936, 10, -4 }, { -23428, 10, -4 }, { 9955, 10, -4 }, { -19316, 10, -4 }, { -1803, 10, -3 }, { -37013, 10, -4 }, { 23615, 10, -4 }, { -31617, 10, -4 }, { -41108, 10, -4 }, { -15033, 10, -4 }, { 29252, 10, -4 }, { 41901, 10, -4 }, { 4194, 10, -3 }, { 48435, 10, -4 }, { 9582, 10, -4 }, { 8582, 10, -4 }, { 2636, 10, -4 }, { -11429, 10, -4 }, { -27666, 10, -4 }, { -11018, 10, -4 }, { -44541, 10, -4 }, { -34811, 10, -4 }, { -51686, 10, -4 }, { 24071, 10, -4 }, { 4666, 10, -3 }, { 46606, 10, -4 }, { 58298, 10, -4 }, { -2853, 10, -4 }, { -2351, 10, -4 } }, y { { -23725, 10, -4 }, { 4692, 10, -4 }, { 4234, 10, -4 }, { -34306, 10, -4 }, { 7667, 10, -4 }, { -1851, 10, -4 }, { 14103, 10, -4 }, { -15447, 10, -4 }, { 20294, 10, -4 }, { 126, 10, -3 }, { 7944, 10, -4 }, { 23406, 10, -4 }, { 13889, 10, -4 }, { -24701, 10, -4 }, { 6402, 10, -4 }, { 685, 10, -4 }, { -1287, 10, -4 }, { -3259, 10, -4 }, { 23065, 10, -4 }, { 17329, 10, -4 }, { -4638, 10, -4 }, { -14619, 10, -4 }, { -20423, 10, -4 }, { 28026, 10, -4 }, { -6044, 10, -4 }, { 33238, 10, -4 }, { 1631, 10, -3 }, { 9514, 10, -4 }, { -695, 10, -4 }, { -4193, 10, -4 }, { -7737, 10, -4 }, { -34993, 10, -4 }, { -41135, 10, -4 } }, z { { -13345, 10, -4 }, { 1601, 10, -4 }, { -12391, 10, -4 }, { 2357, 10, -4 }, { 1104, 10, -4 }, { 483, 10, -3 }, { -2115, 10, -4 }, { 9464, 10, -4 }, { -3178, 10, -4 }, { 4275, 10, -4 }, { -879, 10, -4 }, { -3734, 10, -4 }, { -7, 10, -4 }, { -1794, 10, -4 }, { 11685, 10, -4 }, { 12484, 10, -4 }, { -11218, 10, -4 }, { 861, 10, -4 }, { 4206, 10, -4 }, { -12514, 10, -4 }, { 4395, 10, -4 }, { 17043, 10, -4 }, { 14576, 10, -4 }, { -6165, 10, -4 }, { 712, 10, -3 }, { -7066, 10, -4 }, { -445, 10, -4 }, { 20693, 10, -4 }, { 22147, 10, -4 }, { -20573, 10, -4 }, { 1245, 10, -4 }, { 11964, 10, -4 }, { -4168, 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 "029B658600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554768, 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 { 35521, 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 { "10366900 7 17203332200134561696", "10616163 171 18334581265147721290", "12236239 1 17313108531456699096", "12346177 29 18271800258933716607", "12500047 106 18412540994664115336", "12553582 1 17617103941503159203", "12592029 89 18262808363132780819", "12670545 47 17703514376015493124", "13004483 165 17697301173151335551", "13544592 145 18201445723019460262", "13931106 250 17987222507907630295", "14251751 93 18408039602586845939", "14386348 63 17989211438932976444", "15006816 218 18194683665915378554", "15042514 8 18336271257886011003", "15375358 24 18060135427671310004", "15669948 3 18261678172100077684", "16752209 62 18335691767438311819", "17804303 29 18409732876005163313", "20279233 1 17989489615169198844", "20645476 183 17458637725913724073", "20645477 70 16845294896003292468", "20681677 155 18333736814732388264", "23184049 29 18194117657992487992", "23402539 116 18341323436337542269", "23419403 2 15767499898360030571", "23557571 272 18199743820674826648", "23559900 14 18272374166245690572", "23598288 3 17969524751688020541", "23598291 2 17604157024713975188", "23728640 28 18408885165604300747", "3298306 158 18266739073862101071", "465052 167 17751102377916996441", "532947 4 18053946147442714151", "5364581 5 18053363669238512208", "5385378 56 18051137995473147273", "559249 180 18115302259801102786", "58051976 100 18113903762145594612", "59755656 215 18410572852150562303", "602551 16 18411414034216751434", "69090 78 18412259532477374089", "81228 2 18124023800749299299", "90525 40 18260267425772484305", "9709674 26 18201154463859335892", "9862522 239 18042671815694228733" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34962, 10, -2 }, { 887, 10, -2 }, { 277, 10, -2 }, { 109, 10, -2 }, { 762, 10, -2 }, { 24, 10, -1 }, { 3, 10, -2 }, { -218, 10, -2 }, { -28, 10, -2 }, { -308, 10, -2 }, { 42, 10, -2 }, { 79, 10, -2 }, { 17, 10, -2 }, { 13, 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 { 741243, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1938, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 172, 192, 129, 267, 21, 254, 235, 104, 181, 277, 102, 75, 107, 161, 171, 196, 44, 154, 265, 246, 275, 203, 259, 256, 155, 135, 257, 218, 209, 80, 269, 65, 141, 50, 41, 78, 272, 175, 133, 195, 231, 263, 180, 159, 118, 13, 239, 202, 219, 113, 81, 276, 236, 39, 242, 15, 115, 169, 162, 54, 232, 170, 29, 262, 150, 247, 224, 95, 153, 17, 205, 194, 241, 273, 38, 60, 251, 36, 5, 134, 149, 110, 216, 77, 56, 217, 222, 248, 252, 82, 245, 228, 64, 226, 152, 184, 120, 4, 260, 214, 114, 157, 229, 74, 27, 264, 187, 197, 211, 206, 8, 250, 182, 132, 16, 253, 178, 225, 83, 19, 185, 244, 117, 124, 96, 71, 274, 18, 123, 91, 85, 227, 191, 183, 127, 28, 220, 48, 151, 109, 165, 90, 89, 238, 105, 61, 243, 63, 94, 201, 37, 230, 11, 47, 99, 198, 23, 148, 147, 204, 126, 14, 233, 92, 255, 46, 188, 213, 25, 130, 237, 266, 176, 223, 6, 156, 270, 35, 7, 167, 186, 189, 128, 177, 160, 249, 139, 10, 158, 88, 145, 40, 234, 31, 122, 168, 69, 136, 93, 173, 164, 208, 73, 67, 116, 142, 87, 100, 268, 258, 34, 20, 55, 42, 97, 112, 43, 140, 32, 101, 79, 66, 62, 33, 199, 111, 59, 51, 143, 58, 146, 240, 9, 12, 2, 200, 121, 76, 106, 138, 72, 45, 179, 53, 137, 108, 144, 3, 52, 261, 30, 210, 207, 26, 221, 271, 68, 98, 131, 24, 215, 22, 70, 163, 190, 57, 193, 125, 119, 86, 212, 174, 166, 84, 49, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 0.17", "12 -0.15", "13 -0.15", "14 0.57", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "2 -0.87", "21 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.37", "33 0.37", "4 -0.8", "5 0.1", "6 -0.14", "7 0.51", "8 0.2", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 3 11 15 16 17 18 rings", "6 5 6 9 10 12 13 rings" } } }, count { heavy-atom 18, 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 } } }