PC-Compounds ::= { { id { id cid 56670988 }, 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, o, n, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30 }, aid2 { 10, 14, 16, 8, 14, 34, 11, 15, 16, 10, 13, 38, 17, 22, 9, 10, 31, 12, 32, 33, 14, 35, 36, 20, 21, 18, 19, 37, 17, 23, 22, 24, 39, 40, 41, 42, 43, 44, 25, 45, 26, 46, 29, 27, 47, 28, 48, 30, 49, 30, 50, 28, 51, 52, 53, 54, 55, 56 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 31, parity any, type tetrahedral } }, 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 { { -30941, 10, -4 }, { 465, 10, -4 }, { 29082, 10, -4 }, { -10901, 10, -4 }, { 2432, 10, -3 }, { -38995, 10, -4 }, { 48554, 10, -4 }, { -23603, 10, -4 }, { -31414, 10, -4 }, { -31553, 10, -4 }, { 11827, 10, -4 }, { -26495, 10, -4 }, { -47051, 10, -4 }, { 133, 10, -4 }, { 2872, 10, -3 }, { 31807, 10, -4 }, { 40769, 10, -4 }, { -3874, 10, -3 }, { -59226, 10, -4 }, { -16405, 10, -4 }, { -32037, 10, -4 }, { 44578, 10, -4 }, { 21443, 10, -4 }, { 45355, 10, -4 }, { -11857, 10, -4 }, { -2749, 10, -3 }, { 26111, 10, -4 }, { 38069, 10, -4 }, { 52873, 10, -4 }, { -17399, 10, -4 }, { -21598, 10, -4 }, { -42071, 10, -4 }, { -31052, 10, -4 }, { -1036, 10, -3 }, { 11553, 10, -4 }, { 11116, 10, -4 }, { -50534, 10, -4 }, { -38415, 10, -4 }, { -44724, 10, -4 }, { -3017, 10, -3 }, { -34814, 10, -4 }, { -65599, 10, -4 }, { -65235, 10, -4 }, { -56282, 10, -4 }, { -12003, 10, -4 }, { -39885, 10, -4 }, { 12089, 10, -4 }, { 54698, 10, -4 }, { -3995, 10, -4 }, { -31798, 10, -4 }, { 20406, 10, -4 }, { 4172, 10, -3 }, { 55905, 10, -4 }, { 47018, 10, -4 }, { 61841, 10, -4 }, { -13853, 10, -4 } }, y { { 21698, 10, -4 }, { 13796, 10, -4 }, { 32514, 10, -4 }, { 382, 10, -3 }, { 963, 10, -3 }, { 18075, 10, -4 }, { 7584, 10, -4 }, { 2006, 10, -4 }, { -9939, 10, -4 }, { 1488, 10, -3 }, { 10689, 10, -4 }, { -2316, 10, -3 }, { 30026, 10, -4 }, { 9602, 10, -4 }, { -3073, 10, -4 }, { 21089, 10, -4 }, { -3743, 10, -4 }, { 41616, 10, -4 }, { 27439, 10, -4 }, { -3008, 10, -3 }, { -28458, 10, -4 }, { 19124, 10, -4 }, { -14868, 10, -4 }, { -16125, 10, -4 }, { -42299, 10, -4 }, { -40678, 10, -4 }, { -27137, 10, -4 }, { -27772, 10, -4 }, { 31345, 10, -4 }, { -47599, 10, -4 }, { 603, 10, -4 }, { -8966, 10, -4 }, { -10046, 10, -4 }, { 1431, 10, -4 }, { 3192, 10, -4 }, { 20493, 10, -4 }, { 32669, 10, -4 }, { 12052, 10, -4 }, { 50762, 10, -4 }, { 43635, 10, -4 }, { 39394, 10, -4 }, { 36324, 10, -4 }, { 19212, 10, -4 }, { 24685, 10, -4 }, { -26061, 10, -4 }, { -23146, 10, -4 }, { -14952, 10, -4 }, { -16735, 10, -4 }, { -47684, 10, -4 }, { -448, 10, -2 }, { -36194, 10, -4 }, { -37304, 10, -4 }, { 35961, 10, -4 }, { 38491, 10, -4 }, { 28664, 10, -4 }, { -57111, 10, -4 } }, z { { 16123, 10, -4 }, { -695, 10, -3 }, { 7734, 10, -4 }, { 10698, 10, -4 }, { 6705, 10, -4 }, { -5357, 10, -4 }, { -7735, 10, -4 }, { 4045, 10, -4 }, { 964, 10, -3 }, { 5914, 10, -4 }, { 14143, 10, -4 }, { 4275, 10, -4 }, { -6421, 10, -4 }, { 4592, 10, -4 }, { 2035, 10, -4 }, { 4253, 10, -4 }, { -5086, 10, -4 }, { -11782, 10, -4 }, { -15199, 10, -4 }, { 10971, 10, -4 }, { -7377, 10, -4 }, { -3503, 10, -4 }, { 4304, 10, -4 }, { -981, 10, -3 }, { 6016, 10, -4 }, { -12333, 10, -4 }, { -449, 10, -4 }, { -7507, 10, -4 }, { -6302, 10, -4 }, { -5636, 10, -4 }, { -6654, 10, -4 }, { 7154, 10, -4 }, { 20619, 10, -4 }, { 20559, 10, -4 }, { 22117, 10, -4 }, { 18991, 10, -4 }, { 3637, 10, -4 }, { -13519, 10, -4 }, { -12419, 10, -4 }, { -5263, 10, -4 }, { -21768, 10, -4 }, { -15775, 10, -4 }, { -1117, 10, -3 }, { -25388, 10, -4 }, { 20058, 10, -4 }, { -12697, 10, -4 }, { 9793, 10, -4 }, { -15345, 10, -4 }, { 11227, 10, -4 }, { -2141, 10, -3 }, { 1385, 10, -4 }, { -11209, 10, -4 }, { 3134, 10, -4 }, { -1215, 10, -3 }, { -1196, 10, -3 }, { -9497, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0360BB0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 759847, 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 { 50776, 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 { "10675989 125 17978791211995891248", "1100329 8 18267590117880713738", "11552529 35 17987809647021533657", "11621639 254 17544205226114680452", "12788726 201 18191008209561415931", "13583140 156 18201720712142633412", "13617811 41 18044665432502599575", "13690498 29 18196955446196305294", "13944108 23 17325482203657053685", "14068700 686 17837765995175781697", "14117953 113 17834391224976234806", "14363568 33 16099405289690473146", "14681490 219 18124868212906169791", "15775530 1 17911775167145983929", "19958102 18 18411410722818098061", "20775438 99 17984669364445191589", "21133410 171 17550334861479211414", "21344244 246 17909541762898792559", "22113638 7 18051688841760848546", "22393880 68 18341907328688109604", "23559900 14 18271805675452012048", "249057 3 18264775368134309910", "27425 322 17385731304419809572", "3298306 158 18048595920141585775", "4403749 210 18056462071609499064", "463206 1 17477484677885468542", "5309563 4 17476926126041933323", "550186 72 17904205071974435988", "6036956 94 17973448990076050821" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 1152, 10, -2 }, { 672, 10, -2 }, { 127, 10, -2 }, { 244, 10, -2 }, { 363, 10, -2 }, { -4, 10, -2 }, { -975, 10, -2 }, { 448, 10, -2 }, { -588, 10, -2 }, { 179, 10, -2 }, { -8, 10, -1 }, { -2, 10, -1 }, { 146, 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 { 1227373, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3222, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 142, 21, 217, 76, 177, 176, 17, 112, 29, 194, 150, 162, 11, 199, 178, 114, 12, 185, 173, 147, 66, 136, 134, 167, 102, 169, 184, 123, 41, 96, 64, 100, 188, 43, 90, 56, 124, 146, 125, 149, 40, 121, 55, 206, 160, 137, 179, 63, 81, 15, 67, 207, 113, 201, 87, 127, 78, 143, 109, 97, 84, 193, 82, 65, 156, 32, 61, 168, 111, 213, 118, 197, 216, 75, 91, 35, 187, 50, 154, 44, 47, 130, 161, 80, 210, 115, 13, 89, 155, 94, 182, 5, 153, 60, 132, 205, 157, 27, 34, 211, 122, 77, 16, 170, 110, 131, 58, 141, 202, 212, 51, 195, 28, 30, 191, 49, 200, 215, 186, 86, 152, 198, 25, 209, 140, 37, 72, 120, 2, 203, 108, 105, 95, 166, 145, 175, 20, 103, 71, 19, 159, 70, 69, 62, 181, 126, 192, 129, 42, 101, 10, 23, 57, 8, 68, 128, 180, 18, 98, 7, 138, 183, 85, 22, 93, 73, 88, 116, 92, 148, 54, 46, 14, 45, 36, 99, 104, 31, 151, 117, 135, 163, 119, 39, 214, 59, 172, 33, 189, 24, 174, 165, 9, 139, 208, 79, 196, 107, 83, 158, 190, 52, 48, 144, 4, 6, 38, 74, 133, 26, 164, 53, 171, 106, 3, 204 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.57", "11 0.36", "12 -0.14", "13 0.3", "14 0.57", "15 0.12", "16 0.63", "17 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.39", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.57", "30 -0.15", "34 0.37", "38 0.37", "4 -0.73", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "6 -0.73", "7 -0.63", "8 0.36", "9 0.14" } }, { 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 { 9, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "1 7 acceptor", "3 13 18 19 hydrophobe", "6 12 20 21 25 26 30 rings", "6 15 17 23 24 27 28 rings", "6 5 7 15 16 17 22 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }