PC-Compounds ::= { { id { id cid 10405368 }, 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, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 55, 14, 56, 5, 6, 9, 10, 5, 7, 11, 26, 27, 28, 8, 29, 30, 8, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 13, 14, 15, 16, 20, 21, 17, 18, 17, 18, 19, 41, 42, 43, 44, 22, 45, 46, 47, 48, 49, 50, 51, 52, 23, 53, 54, 24, 57, 58, 25, 59, 60, 61, 62, 63 }, order { 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, single, double, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 11, below 26, 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, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -17113, 10, -4 }, { -10586, 10, -4 }, { -43507, 10, -4 }, { -28081, 10, -4 }, { -29412, 10, -4 }, { -54248, 10, -4 }, { -38967, 10, -4 }, { -52938, 10, -4 }, { -44367, 10, -4 }, { -46035, 10, -4 }, { -14149, 10, -4 }, { 25106, 10, -4 }, { -9402, 10, -4 }, { -6109, 10, -4 }, { 10986, 10, -4 }, { 35951, 10, -4 }, { 3387, 10, -4 }, { 6679, 10, -4 }, { 37178, 10, -4 }, { 25634, 10, -4 }, { 2892, 10, -3 }, { 485, 10, -2 }, { 49618, 10, -4 }, { 60997, 10, -4 }, { 61961, 10, -4 }, { -29903, 10, -4 }, { -21902, 10, -4 }, { -27138, 10, -4 }, { -53527, 10, -4 }, { -64287, 10, -4 }, { -37753, 10, -4 }, { -38306, 10, -4 }, { -60346, 10, -4 }, { -55252, 10, -4 }, { -36855, 10, -4 }, { -42691, 10, -4 }, { -54225, 10, -4 }, { -5585, 10, -3 }, { -45788, 10, -4 }, { -38493, 10, -4 }, { 45718, 10, -4 }, { 3421, 10, -3 }, { 6686, 10, -4 }, { 12845, 10, -4 }, { 27736, 10, -4 }, { 39034, 10, -4 }, { 2418, 10, -3 }, { 17895, 10, -4 }, { 35341, 10, -4 }, { 28491, 10, -4 }, { 22427, 10, -4 }, { 39171, 10, -4 }, { 58005, 10, -4 }, { 46885, 10, -4 }, { -12188, 10, -4 }, { -3665, 10, -4 }, { 51325, 10, -4 }, { 40143, 10, -4 }, { 59409, 10, -4 }, { 70516, 10, -4 }, { 70163, 10, -4 }, { 63854, 10, -4 }, { 52704, 10, -4 } }, y { { 7885, 10, -4 }, { 576, 10, -3 }, { -19022, 10, -4 }, { 854, 10, -4 }, { -12753, 10, -4 }, { -8763, 10, -4 }, { 1063, 10, -3 }, { 4723, 10, -4 }, { -31291, 10, -4 }, { -23855, 10, -4 }, { 6695, 10, -4 }, { 23131, 10, -4 }, { 9914, 10, -4 }, { 8834, 10, -4 }, { 17227, 10, -4 }, { 13752, 10, -4 }, { 15272, 10, -4 }, { 14193, 10, -4 }, { -65, 10, -4 }, { 36687, 10, -4 }, { 26159, 10, -4 }, { -8578, 10, -4 }, { -22448, 10, -4 }, { -30516, 10, -4 }, { -44426, 10, -4 }, { -909, 10, -4 }, { -19697, 10, -4 }, { -11836, 10, -4 }, { -7032, 10, -4 }, { -12809, 10, -4 }, { 13429, 10, -4 }, { 19964, 10, -4 }, { 11695, 10, -4 }, { 3648, 10, -4 }, { -38809, 10, -4 }, { -28498, 10, -4 }, { -36039, 10, -4 }, { -28662, 10, -4 }, { -15709, 10, -4 }, { -31202, 10, -4 }, { 18739, 10, -4 }, { 12349, 10, -4 }, { 17667, 10, -4 }, { 1585, 10, -3 }, { -5527, 10, -4 }, { 103, 10, -3 }, { 35553, 10, -4 }, { 43546, 10, -4 }, { 41589, 10, -4 }, { 17328, 10, -4 }, { 33848, 10, -4 }, { 30022, 10, -4 }, { -3243, 10, -4 }, { -9691, 10, -4 }, { 10681, 10, -4 }, { 7915, 10, -4 }, { -21408, 10, -4 }, { -27821, 10, -4 }, { -31424, 10, -4 }, { -25278, 10, -4 }, { -50013, 10, -4 }, { -43885, 10, -4 }, { -50048, 10, -4 } }, z { { 21066, 10, -4 }, { -26389, 10, -4 }, { 1489, 10, -4 }, { -4352, 10, -4 }, { 2773, 10, -4 }, { 5751, 10, -4 }, { 362, 10, -4 }, { -1314, 10, -4 }, { 10774, 10, -4 }, { -12925, 10, -4 }, { -2697, 10, -4 }, { 197, 10, -3 }, { 10018, 10, -4 }, { -13892, 10, -4 }, { 291, 10, -4 }, { -4246, 10, -4 }, { 11537, 10, -4 }, { -12373, 10, -4 }, { 237, 10, -3 }, { -5524, 10, -4 }, { 16662, 10, -4 }, { -35, 10, -2 }, { 2874, 10, -4 }, { -3395, 10, -4 }, { 267, 10, -3 }, { -15013, 10, -4 }, { -1243, 10, -4 }, { 13446, 10, -4 }, { 16574, 10, -4 }, { 395, 10, -3 }, { 10872, 10, -4 }, { -5372, 10, -4 }, { 2772, 10, -4 }, { -11973, 10, -4 }, { 81, 10, -2 }, { 21237, 10, -4 }, { 10155, 10, -4 }, { -1377, 10, -3 }, { -20214, 10, -4 }, { -15971, 10, -4 }, { -3515, 10, -4 }, { -14987, 10, -4 }, { 21566, 10, -4 }, { -21143, 10, -4 }, { 1297, 10, -4 }, { 13103, 10, -4 }, { -16324, 10, -4 }, { -1868, 10, -4 }, { -412, 10, -3 }, { 23118, 10, -4 }, { 21029, 10, -4 }, { 17273, 10, -4 }, { -2251, 10, -4 }, { -14295, 10, -4 }, { 2897, 10, -3 }, { -32872, 10, -4 }, { 13657, 10, -4 }, { 1601, 10, -4 }, { -14204, 10, -4 }, { -1941, 10, -4 }, { -1946, 10, -4 }, { 13438, 10, -4 }, { 1082, 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 "009EC5F800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 670344, 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 { 46077, 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 { "10074138 170 17200242434673548504", "11405975 8 18341618148308513553", "11796584 16 18200886170195246687", "11963148 33 17767116880229202143", "12104220 4 11536041265448095655", "12107183 9 18269565931348159433", "13167823 11 18337953518933899305", "13533116 47 18341051920835687233", "13583140 156 17915453007517869673", "13911852 28 18411133602685238582", "13911987 19 13406797714176727001", "13955234 65 18198061593828589640", "14251764 30 18337390431805548006", "14420673 8 18337394820660900167", "14866123 147 18051979112629647320", "14910302 57 18187918499755296885", "15131766 46 11675165804773331783", "15475509 35 18128254682437751962", "15475509 8 17095526137071473917", "15848702 151 18041554875099760429", "15927050 60 17983856967877768774", "16728300 4 18273494563925348919", "17349148 13 16629697265592050049", "17492 89 18338237171179454307", "17859628 70 18265053712121942652", "1813 80 16733255863412583141", "19246450 95 17623308077597028225", "19319366 153 17768246065927930788", "20775530 9 18262510391229488018", "21641784 216 14490457678340934943", "23559900 14 18410006654563931881", "23569914 152 17979600530612257543", "32027 91 18409158900881106114", "3421961 26 18412542124609987264", "4072396 5 16988572307536986901", "463206 1 18187368675639183610", "484985 159 17904199227071402660", "5104073 3 17916877918942283937", "58260988 647 18261403225679314587", "6695519 79 17403761319689181776", "7970288 3 18266459798610895858", "88748 71 18410578383578140770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50275, 10, -2 }, { 1406, 10, -2 }, { 452, 10, -2 }, { 148, 10, -2 }, { 544, 10, -2 }, { 334, 10, -2 }, { 21, 10, -2 }, { 1732, 10, -2 }, { -6, 10, -1 }, { 752, 10, -2 }, { -48, 10, -2 }, { -64, 10, -2 }, { -5, 10, -1 }, { 36, 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 { 102395, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2931, 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 { 2, 184, 176, 71, 197, 1, 49, 124, 117, 134, 180, 76, 158, 162, 39, 155, 57, 114, 125, 191, 195, 115, 189, 186, 69, 99, 37, 146, 140, 137, 172, 173, 40, 72, 196, 157, 110, 122, 160, 152, 185, 44, 193, 25, 138, 116, 113, 92, 187, 178, 143, 66, 20, 22, 131, 93, 97, 109, 145, 164, 111, 81, 179, 86, 198, 199, 128, 48, 104, 31, 64, 167, 170, 139, 91, 132, 148, 56, 90, 32, 149, 183, 27, 127, 65, 182, 166, 68, 161, 163, 101, 105, 175, 16, 67, 159, 96, 171, 29, 98, 181, 100, 23, 119, 102, 126, 60, 84, 165, 18, 144, 107, 62, 26, 54, 112, 174, 75, 136, 89, 34, 154, 142, 83, 52, 177, 45, 156, 61, 47, 14, 33, 153, 43, 46, 9, 188, 63, 192, 30, 21, 141, 150, 5, 106, 42, 120, 36, 59, 147, 58, 73, 130, 123, 19, 87, 28, 118, 168, 15, 133, 129, 53, 38, 24, 82, 135, 108, 77, 50, 51, 169, 74, 190, 55, 6, 35, 41, 8, 7, 194, 13, 95, 103, 79, 88, 94, 11, 121, 12, 151, 85, 3, 70, 78, 80, 4, 17, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "11 -0.14", "12 0.14", "13 0.08", "14 0.08", "15 -0.14", "17 -0.15", "18 -0.15", "2 -0.53", "4 0.14", "43 0.15", "44 0.15", "55 0.45", "56 0.45" } }, { 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 { 82, 10, -1 } }, { 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 { "9", "1 1 donor", "1 2 donor", "1 25 hydrophobe", "3 12 16 19 hydrophobe", "3 12 20 21 hydrophobe", "3 22 23 24 hydrophobe", "3 3 9 10 hydrophobe", "6 11 13 14 15 17 18 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 25, 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 5 } } }