PC-Compounds ::= { { id { id cid 70345998 }, 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 }, 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, 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, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 17, 13, 4, 6, 11, 5, 8, 7, 9, 7, 10, 29, 13, 30, 31, 15, 32, 33, 12, 14, 34, 14, 35, 16, 36, 37, 38, 39, 19, 20, 18, 40, 41, 21, 22, 23, 42, 24, 43, 26, 44, 27, 45, 25, 46, 25, 47, 48, 28, 49, 28, 50, 51 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 31734, 10, -4 }, { -30168, 10, -4 }, { -3798, 10, -4 }, { -12246, 10, -4 }, { -4987, 10, -4 }, { 8986, 10, -4 }, { 8369, 10, -4 }, { -2662, 10, -3 }, { -1011, 10, -3 }, { 19219, 10, -4 }, { -6869, 10, -4 }, { 16277, 10, -4 }, { -35196, 10, -4 }, { 282, 10, -3 }, { -18015, 10, -4 }, { -49968, 10, -4 }, { 41139, 10, -4 }, { 54549, 10, -4 }, { -55884, 10, -4 }, { -57853, 10, -4 }, { 63382, 10, -4 }, { 58181, 10, -4 }, { -69688, 10, -4 }, { -71656, 10, -4 }, { -77573, 10, -4 }, { 75849, 10, -4 }, { 70645, 10, -4 }, { 7948, 10, -3 }, { 16691, 10, -4 }, { -27848, 10, -4 }, { -30577, 10, -4 }, { -16427, 10, -4 }, { -1742, 10, -4 }, { -17037, 10, -4 }, { 23748, 10, -4 }, { 887, 10, -4 }, { -11864, 10, -4 }, { -21294, 10, -4 }, { -26901, 10, -4 }, { 42109, 10, -4 }, { 38047, 10, -4 }, { -50128, 10, -4 }, { -5348, 10, -3 }, { 6066, 10, -3 }, { 51375, 10, -4 }, { -743, 10, -2 }, { -77799, 10, -4 }, { -8832, 10, -3 }, { 82725, 10, -4 }, { 73471, 10, -4 }, { 89184, 10, -4 } }, y { { 5317, 10, -4 }, { 3051, 10, -4 }, { 4876, 10, -4 }, { -5928, 10, -4 }, { -17396, 10, -4 }, { 24, 10, -3 }, { -13536, 10, -4 }, { -4461, 10, -4 }, { -31243, 10, -4 }, { 10092, 10, -4 }, { 18402, 10, -4 }, { 23153, 10, -4 }, { 297, 10, -4 }, { 27565, 10, -4 }, { -34882, 10, -4 }, { 1637, 10, -4 }, { 9022, 10, -4 }, { 3326, 10, -4 }, { -1437, 10, -4 }, { 5949, 10, -4 }, { 10707, 10, -4 }, { -9351, 10, -4 }, { -197, 10, -4 }, { 7188, 10, -4 }, { 4115, 10, -4 }, { 5411, 10, -4 }, { -14649, 10, -4 }, { -7268, 10, -4 }, { -20077, 10, -4 }, { 2562, 10, -4 }, { -14135, 10, -4 }, { -3282, 10, -3 }, { -38271, 10, -4 }, { 21243, 10, -4 }, { 30901, 10, -4 }, { 38167, 10, -4 }, { -33653, 10, -4 }, { -45313, 10, -4 }, { -2859, 10, -3 }, { 19924, 10, -4 }, { 5237, 10, -4 }, { -4802, 10, -4 }, { 84, 10, -2 }, { 20587, 10, -4 }, { -15209, 10, -4 }, { -2583, 10, -4 }, { 10545, 10, -4 }, { 5082, 10, -4 }, { 11155, 10, -4 }, { -24523, 10, -4 }, { -11394, 10, -4 } }, z { { 3913, 10, -4 }, { 14393, 10, -4 }, { -3843, 10, -4 }, { -4999, 10, -4 }, { -2676, 10, -4 }, { -746, 10, -4 }, { -2, 10, -4 }, { -8237, 10, -4 }, { -2911, 10, -4 }, { 866, 10, -4 }, { -5383, 10, -4 }, { -615, 10, -4 }, { 3521, 10, -4 }, { -3851, 10, -4 }, { 9701, 10, -4 }, { 1813, 10, -4 }, { -6008, 10, -4 }, { -2417, 10, -4 }, { -10438, 10, -4 }, { 1248, 10, -3 }, { 546, 10, -3 }, { -6958, 10, -4 }, { -12025, 10, -4 }, { 10895, 10, -4 }, { -1358, 10, -4 }, { 8795, 10, -4 }, { -3623, 10, -4 }, { 4253, 10, -4 }, { 2239, 10, -4 }, { -16565, 10, -4 }, { -11527, 10, -4 }, { -11731, 10, -4 }, { -39, 10, -2 }, { -7781, 10, -4 }, { 728, 10, -4 }, { -4938, 10, -4 }, { 18679, 10, -4 }, { 9203, 10, -4 }, { 10812, 10, -4 }, { -6843, 10, -4 }, { -1585, 10, -3 }, { -19, 10, -1 }, { 2212, 10, -3 }, { 9079, 10, -4 }, { -13081, 10, -4 }, { -21565, 10, -4 }, { 19199, 10, -4 }, { -2592, 10, -4 }, { 14933, 10, -4 }, { -7154, 10, -4 }, { 6852, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0431650E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699293, 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 { 40696, 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 { "10050765 1 18049162464565811548", "10906281 52 18271541874001921868", "11135926 11 18410853240590555767", "11524674 6 17312825995665258891", "12011746 2 18334294266826977205", "12107698 1 16200431368624129313", "12236239 1 17847061099695305877", "12838862 33 18337655473625246500", "13140716 1 18193840564061780280", "13914758 101 16988848267247805258", "14251764 18 17846498140819653428", "14856354 85 15357702989471171515", "15131766 46 16228606487783478140", "15183329 4 18272940427154433388", "15849732 13 18408041818478513653", "15927050 60 18334571356632698875", "18681886 176 17774993627264141571", "21267235 1 18335141960897192980", "21403212 168 18411418397486974523", "21781051 124 17895777169318014506", "21792934 111 18410566289283012424", "21792961 116 17676477307747311196", "22224240 67 18272368672106604827", "22311459 1 18409449185231146004", "23559900 14 18129934714613904865", "23569917 315 18340491166323750199", "23569943 247 17915470389087486950", "249057 3 18187366553956337932", "3178227 256 18261121776683475273", "335352 9 18410293635730524612", "3383291 50 18408040714677537778", "3552219 110 11746936447777574583", "4017518 198 17775573048454899022", "404807 14 15548302041366309886", "4073 2 18267019639118160786", "5104073 3 18265612281314243744", "5265222 85 15792309192407426736", "59755656 215 18335138657714141950", "59755656 520 18410006663560263023", "6009941 240 17822296816171748250", "6138700 20 18410292501932965655", "6371380 46 18412259566668431088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55951, 10, -2 }, { 2226, 10, -2 }, { 253, 10, -2 }, { 105, 10, -2 }, { 919, 10, -2 }, { 147, 10, -2 }, { -11, 10, -2 }, { -123, 10, -2 }, { -238, 10, -2 }, { 32, 10, -2 }, { -13, 10, -2 }, { -103, 10, -2 }, { 2, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1223244, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 303, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 67, 97, 48, 117, 144, 45, 57, 75, 54, 120, 78, 148, 91, 95, 63, 136, 124, 51, 49, 145, 108, 130, 107, 80, 58, 89, 40, 99, 34, 53, 36, 121, 12, 127, 131, 133, 68, 129, 20, 72, 119, 15, 43, 118, 111, 88, 147, 149, 64, 62, 13, 112, 125, 19, 55, 39, 33, 86, 56, 22, 102, 7, 151, 106, 135, 41, 150, 42, 138, 146, 77, 140, 143, 142, 123, 25, 30, 6, 109, 115, 79, 101, 134, 139, 70, 100, 18, 113, 83, 74, 50, 110, 98, 103, 66, 60, 126, 26, 61, 47, 59, 105, 28, 132, 11, 87, 44, 93, 31, 81, 16, 29, 90, 141, 96, 137, 21, 65, 27, 84, 82, 2, 71, 76, 94, 122, 92, 10, 114, 37, 5, 116, 104, 38, 14, 73, 85, 8, 9, 152, 69, 153, 35, 46, 3, 17, 24, 128, 4, 32, 52, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 0.12", "11 -0.18", "12 -0.15", "13 0.42", "14 -0.15", "16 0.09", "17 0.42", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 0.33", "34 0.15", "35 0.15", "36 0.15", "4 -0.33", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.18", "50 0.15", "51 0.15", "6 -0.2", "7 -0.15", "8 0.24", "9 0.18" } }, { 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 15 hydrophobe", "1 2 acceptor", "1 3 cation", "5 3 4 5 6 7 rings", "6 16 19 20 23 24 25 rings", "6 18 21 22 26 27 28 rings", "6 3 6 10 11 12 14 rings" } } }, count { heavy-atom 28, 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 } } }