PC-Compound ::= { id { id cid 1656080 }, 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 }, element { cl, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 11, 26, 10, 12, 7, 10, 12, 8, 14, 33, 9, 15, 10, 11, 13, 17, 12, 18, 22, 16, 20, 19, 34, 23, 25, 35, 36, 37, 19, 38, 39, 21, 40, 24, 27, 41, 42, 43, 24, 44, 45, 46, 47, 48, 28, 29, 49, 50, 51, 30, 52, 31, 53, 32, 54, 32, 55 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -52581, 10, -4 }, { -10305, 10, -4 }, { 11001, 10, -4 }, { 19357, 10, -4 }, { 19892, 10, -4 }, { -13682, 10, -4 }, { 33561, 10, -4 }, { -2387, 10, -4 }, { 37652, 10, -4 }, { 10242, 10, -4 }, { 227, 10, -4 }, { 14418, 10, -4 }, { 51015, 10, -4 }, { -17601, 10, -4 }, { 42959, 10, -4 }, { -25677, 10, -4 }, { 27674, 10, -4 }, { 6035, 10, -3 }, { 56321, 10, -4 }, { -13342, 10, -4 }, { -17132, 10, -4 }, { 55597, 10, -4 }, { -29465, 10, -4 }, { -25193, 10, -4 }, { -30401, 10, -4 }, { -22313, 10, -4 }, { -12568, 10, -4 }, { -18269, 10, -4 }, { -35659, 10, -4 }, { -2764, 10, -3 }, { -45031, 10, -4 }, { -41021, 10, -4 }, { -20943, 10, -4 }, { 39945, 10, -4 }, { 28966, 10, -4 }, { 17289, 10, -4 }, { 28827, 10, -4 }, { 70798, 10, -4 }, { 63588, 10, -4 }, { -7422, 10, -4 }, { 51573, 10, -4 }, { 52522, 10, -4 }, { 6652, 10, -3 }, { -35746, 10, -4 }, { -28206, 10, -4 }, { -2193, 10, -3 }, { -37284, 10, -4 }, { -3572, 10, -3 }, { -12951, 10, -4 }, { -2293, 10, -4 }, { -18935, 10, -4 }, { -7909, 10, -4 }, { -38955, 10, -4 }, { -24374, 10, -4 }, { -55422, 10, -4 } }, y { { 24245, 10, -4 }, { 25424, 10, -4 }, { -18038, 10, -4 }, { 27015, 10, -4 }, { 3818, 10, -4 }, { -7075, 10, -4 }, { 1863, 10, -4 }, { 284, 10, -4 }, { 3342, 10, -4 }, { -6075, 10, -4 }, { 13141, 10, -4 }, { 15875, 10, -4 }, { 1391, 10, -4 }, { -18398, 10, -4 }, { -1585, 10, -4 }, { -28263, 10, -4 }, { 7031, 10, -4 }, { -2047, 10, -4 }, { -3535, 10, -4 }, { -19768, 10, -4 }, { -30925, 10, -4 }, { 2921, 10, -4 }, { -39421, 10, -4 }, { -40751, 10, -4 }, { -27093, 10, -4 }, { 25088, 10, -4 }, { -32355, 10, -4 }, { 27611, 10, -4 }, { 22308, 10, -4 }, { 27353, 10, -4 }, { 22048, 10, -4 }, { 2457, 10, -3 }, { -3068, 10, -4 }, { -2777, 10, -4 }, { 895, 10, -4 }, { 5506, 10, -4 }, { 17582, 10, -4 }, { -3615, 10, -4 }, { -6215, 10, -4 }, { -12043, 10, -4 }, { -5133, 10, -4 }, { 126, 10, -2 }, { 2504, 10, -4 }, { -47166, 10, -4 }, { -49502, 10, -4 }, { -2572, 10, -3 }, { -18639, 10, -4 }, { -36093, 10, -4 }, { -22724, 10, -4 }, { -36117, 10, -4 }, { -39287, 10, -4 }, { 29866, 10, -4 }, { 20302, 10, -4 }, { 29348, 10, -4 }, { 19858, 10, -4 } }, z { { -26686, 10, -4 }, { 19911, 10, -4 }, { 5517, 10, -4 }, { 12317, 10, -4 }, { 7619, 10, -4 }, { 13444, 10, -4 }, { 3806, 10, -4 }, { 12309, 10, -4 }, { -9484, 10, -4 }, { 7862, 10, -4 }, { 14582, 10, -4 }, { 11586, 10, -4 }, { -12975, 10, -4 }, { 6061, 10, -4 }, { 13566, 10, -4 }, { 11782, 10, -4 }, { -20011, 10, -4 }, { -3196, 10, -4 }, { 10074, 10, -4 }, { -7177, 10, -4 }, { -14641, 10, -4 }, { -27109, 10, -4 }, { 4318, 10, -4 }, { -8893, 10, -4 }, { 25908, 10, -4 }, { 6675, 10, -4 }, { -28767, 10, -4 }, { -6404, 10, -4 }, { 9506, 10, -4 }, { -16733, 10, -4 }, { -823, 10, -4 }, { -13943, 10, -4 }, { 19292, 10, -4 }, { 23945, 10, -4 }, { -2899, 10, -3 }, { -16957, 10, -4 }, { -22707, 10, -4 }, { -5745, 10, -4 }, { 17688, 10, -4 }, { -12034, 10, -4 }, { -33336, 10, -4 }, { -31201, 10, -4 }, { -27877, 10, -4 }, { 8638, 10, -4 }, { -1459, 10, -3 }, { 32713, 10, -4 }, { 26936, 10, -4 }, { 29181, 10, -4 }, { -3397, 10, -3 }, { -2903, 10, -3 }, { -34366, 10, -4 }, { -8813, 10, -4 }, { 19669, 10, -4 }, { -26906, 10, -4 }, { 1498, 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 "0019451000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1203569, 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 { 40597, 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 { "105312 117 18338805502637285213", "11578080 2 18262511607048351292", "11763715 3 15146936578755943881", "11991303 11 18187082819821886007", "12160290 23 18410847776721852857", "12293681 25 17560253439944600190", "13149001 5 18272356590448705761", "13257819 37 18336266748027490271", "13540713 4 18199177563612665328", "13690498 29 18267321991603739174", "13692115 46 17628395724483776365", "14114206 34 17969777677922819435", "14674994 50 17274814818126036447", "15064981 113 17972594382216284284", "15131766 46 15937278705793028284", "15276724 80 18190473837829758357", "15444296 8 17535216598429772275", "15484559 13 18051114905380739373", "15775530 1 17771888691646875168", "17492 54 18265038159956017877", "17980427 23 13480286821078571673", "1813 80 17910121535442448962", "18603816 31 14979134461838595638", "19958102 18 18268429036398300830", "20511986 3 18114176424656672096", "21344244 181 17774990289863439717", "3493558 16 14420430912181184772", "4015057 19 17060043861666346992", "4058900 60 17974005042808152201", "437795 70 18055892498626532231", "4409770 3 18342461439150806611", "44802255 64 17968665908468377646", "497634 4 16733556034123781946", "5080951 261 18342734131119760090", "5223283 242 17547818178363453407", "59025328 239 16978958383863940775", "6691757 9 18199458879907434898", "7237137 82 18336840778775359112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64256, 10, -2 }, { 1102, 10, -2 }, { 508, 10, -2 }, { 269, 10, -2 }, { 1436, 10, -2 }, { 397, 10, -2 }, { 124, 10, -2 }, { -415, 10, -2 }, { 509, 10, -2 }, { -939, 10, -2 }, { 82, 10, -2 }, { -73, 10, -2 }, { 12, 10, -2 }, { 156, 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 { 1388625, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3565, 10, -1 } } } } }, 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, 20, 119, 106, 101, 84, 113, 109, 76, 152, 123, 161, 31, 155, 22, 29, 35, 48, 131, 149, 130, 88, 126, 144, 43, 77, 66, 49, 168, 110, 178, 136, 70, 17, 177, 158, 73, 81, 156, 40, 137, 85, 160, 86, 65, 167, 162, 102, 92, 153, 147, 175, 64, 46, 148, 169, 59, 67, 79, 28, 176, 41, 139, 151, 104, 52, 34, 83, 121, 143, 171, 141, 18, 42, 69, 165, 71, 47, 105, 138, 170, 11, 124, 57, 26, 128, 82, 94, 32, 107, 14, 39, 78, 112, 179, 103, 27, 61, 127, 87, 38, 145, 150, 120, 164, 4, 89, 134, 174, 60, 53, 173, 62, 7, 133, 30, 93, 116, 111, 97, 172, 154, 142, 5, 125, 63, 100, 74, 115, 157, 91, 33, 68, 99, 118, 140, 95, 56, 166, 117, 24, 13, 80, 15, 21, 129, 51, 90, 58, 36, 9, 54, 37, 98, 50, 146, 44, 72, 132, 25, 45, 96, 163, 6, 75, 108, 23, 16, 159, 55, 8, 135, 114, 12, 3, 19, 10, 122, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.18", "10 0.62", "11 0.12", "12 0.62", "13 -0.14", "14 0.1", "15 -0.15", "16 -0.14", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.2", "20 -0.15", "21 -0.14", "22 0.14", "23 -0.15", "24 -0.15", "25 0.14", "26 0.1", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.18", "33 0.4", "34 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "5 -0.24", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.6", "7 0.12", "8 0.11", "9 -0.14" } }, { 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 { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "5 5 8 10 11 12 rings", "6 14 16 20 21 23 24 rings", "6 26 28 29 30 31 32 rings", "6 7 9 13 15 18 19 rings" } } }, count { heavy-atom 32, 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 3 } }