PC-Compounds ::= { { id { id cid 20801234 }, 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, 64, 65, 66 }, element { cl, s, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 34, 35, 35, 36, 36 }, aid2 { 37, 34, 37, 16, 19, 16, 17, 10, 33, 14, 15, 16, 11, 17, 47, 18, 20, 23, 29, 12, 13, 38, 14, 39, 40, 15, 41, 42, 43, 44, 45, 46, 18, 21, 24, 25, 26, 22, 27, 22, 48, 28, 29, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 30, 60, 31, 61, 32, 31, 62, 63, 33, 64, 34, 35, 36, 65, 37, 66 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 6044, 10, -4 }, { 22757, 10, -4 }, { -58273, 10, -4 }, { -51836, 10, -4 }, { 11358, 10, -4 }, { 37844, 10, -4 }, { -36712, 10, -4 }, { -4067, 10, -4 }, { 32166, 10, -4 }, { 43396, 10, -4 }, { -15591, 10, -4 }, { -1936, 10, -3 }, { -27534, 10, -4 }, { -25559, 10, -4 }, { -33601, 10, -4 }, { -49179, 10, -4 }, { 8962, 10, -4 }, { 19606, 10, -4 }, { -71323, 10, -4 }, { 3971, 10, -3 }, { 1895, 10, -3 }, { 31606, 10, -4 }, { 36842, 10, -4 }, { -79747, 10, -4 }, { -77349, 10, -4 }, { -69991, 10, -4 }, { 52955, 10, -4 }, { 36959, 10, -4 }, { 34217, 10, -4 }, { 58047, 10, -4 }, { 50191, 10, -4 }, { 2278, 10, -3 }, { 25568, 10, -4 }, { 17408, 10, -4 }, { 4874, 10, -4 }, { -409, 10, -4 }, { 829, 10, -3 }, { -12914, 10, -4 }, { -10621, 10, -4 }, { -26648, 10, -4 }, { -35243, 10, -4 }, { -24566, 10, -4 }, { -28863, 10, -4 }, { -18183, 10, -4 }, { -2663, 10, -3 }, { -42528, 10, -4 }, { -5583, 10, -4 }, { 10376, 10, -4 }, { 47603, 10, -4 }, { 32481, 10, -4 }, { -89938, 10, -4 }, { -7519, 10, -3 }, { -80307, 10, -4 }, { -88162, 10, -4 }, { -73417, 10, -4 }, { -75745, 10, -4 }, { -66463, 10, -4 }, { -63115, 10, -4 }, { -79732, 10, -4 }, { 59189, 10, -4 }, { 30946, 10, -4 }, { 68299, 10, -4 }, { 54373, 10, -4 }, { 13891, 10, -4 }, { -428, 10, -4 }, { -10112, 10, -4 } }, y { { 75137, 10, -4 }, { 51023, 10, -4 }, { -11967, 10, -4 }, { 9877, 10, -4 }, { -13635, 10, -4 }, { 25398, 10, -4 }, { -7166, 10, -4 }, { -19166, 10, -4 }, { -16469, 10, -4 }, { 13239, 10, -4 }, { -15824, 10, -4 }, { -1038, 10, -4 }, { -2483, 10, -3 }, { 1887, 10, -4 }, { -21466, 10, -4 }, { -2103, 10, -4 }, { -17787, 10, -4 }, { -21907, 10, -4 }, { -7593, 10, -4 }, { -2253, 10, -3 }, { -31638, 10, -4 }, { -32146, 10, -4 }, { -5873, 10, -4 }, { -20054, 10, -4 }, { 657, 10, -4 }, { 788, 10, -4 }, { -20259, 10, -4 }, { -3989, 10, -3 }, { 756, 10, -3 }, { -28055, 10, -4 }, { -37725, 10, -4 }, { 15588, 10, -4 }, { 26682, 10, -4 }, { 38097, 10, -4 }, { 40423, 10, -4 }, { 52985, 10, -4 }, { 5978, 10, -3 }, { -17576, 10, -4 }, { 5399, 10, -4 }, { 1563, 10, -4 }, { -23496, 10, -4 }, { -35382, 10, -4 }, { 12316, 10, -4 }, { 513, 10, -4 }, { -23823, 10, -4 }, { -27583, 10, -4 }, { -22103, 10, -4 }, { -3784, 10, -3 }, { -7286, 10, -4 }, { -6793, 10, -4 }, { -17515, 10, -4 }, { -26234, 10, -4 }, { -26332, 10, -4 }, { 1798, 10, -4 }, { 10818, 10, -4 }, { -4242, 10, -4 }, { 11005, 10, -4 }, { -3929, 10, -4 }, { 181, 10, -3 }, { -1277, 10, -3 }, { -4746, 10, -3 }, { -26542, 10, -4 }, { -43665, 10, -4 }, { 13517, 10, -4 }, { 3357, 10, -3 }, { 56786, 10, -4 } }, z { { -13677, 10, -4 }, { -9103, 10, -4 }, { -547, 10, -3 }, { -3515, 10, -4 }, { 27093, 10, -4 }, { -2845, 10, -4 }, { 1079, 10, -4 }, { 10994, 10, -4 }, { 6152, 10, -4 }, { 956, 10, -4 }, { 19056, 10, -4 }, { 17478, 10, -4 }, { 15651, 10, -4 }, { 3821, 10, -4 }, { 2025, 10, -4 }, { -2708, 10, -4 }, { 1574, 10, -3 }, { 6479, 10, -4 }, { -9434, 10, -4 }, { -364, 10, -3 }, { -3224, 10, -4 }, { -9711, 10, -4 }, { 1485, 10, -3 }, { -12074, 10, -4 }, { 1928, 10, -4 }, { -2214, 10, -3 }, { -7546, 10, -4 }, { -20195, 10, -4 }, { 883, 10, -3 }, { -17971, 10, -4 }, { -24211, 10, -4 }, { 10344, 10, -4 }, { 2807, 10, -4 }, { 771, 10, -4 }, { 5991, 10, -4 }, { 1832, 10, -4 }, { -641, 10, -3 }, { 2955, 10, -3 }, { 1899, 10, -3 }, { 25265, 10, -4 }, { 23351, 10, -4 }, { 15842, 10, -4 }, { 3429, 10, -4 }, { -4172, 10, -4 }, { -6095, 10, -4 }, { 452, 10, -4 }, { 1394, 10, -4 }, { -548, 10, -3 }, { 16423, 10, -4 }, { 24795, 10, -4 }, { -15166, 10, -4 }, { -19896, 10, -4 }, { -3106, 10, -4 }, { 501, 10, -4 }, { 2779, 10, -4 }, { 11603, 10, -4 }, { -20523, 10, -4 }, { -29257, 10, -4 }, { -27075, 10, -4 }, { -2787, 10, -4 }, { -25147, 10, -4 }, { -21253, 10, -4 }, { -32295, 10, -4 }, { 1612, 10, -3 }, { 1249, 10, -3 }, { 4771, 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 "013D66D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 633975, 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 { 55914, 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 { "10462674 296 18269278971471461928", "10556698 54 17536831604980672165", "10675989 125 18191865837216520545", "11093857 51 18054233399709503456", "11374522 363 17759804036650118493", "11386260 185 18411410727081371445", "11476731 47 18267021842346576149", "12166972 35 17703789180771388711", "1361 2 18341325673767537807", "13944108 23 18261673778386159076", "14289585 56 18128256671239952838", "14747282 540 18042684077974338788", "15082195 135 18268987773179014051", "15198563 99 18123194506868035157", "15444296 8 17983019955174895541", "15484559 13 18190176974512889880", "15979999 66 18411984637496049918", "16067689 134 18048869694817740533", "16067689 302 18120653798449760627", "16988056 13 18409452513809805548", "21583282 1 17845926446164975503", "21857420 4 18335427863695360900", "21860390 5 18410575123845500198", "21987440 362 17612037379586696708", "23559900 14 18411135870444029059", "23576562 1 18269279122059341406", "24771750 20 17904762529302397633", "255183 451 18272374131120821351", "3388396 114 18121534360754265076", "376196 1 17756138243365410096", "4066623 53 18336547106370739118", "4173938 77 18412825789877685583", "437795 70 18124322605412705464", "46194498 28 18412822473567041527", "513532 50 18412536601076505090", "5223283 242 18338808810168908883", "53794403 172 18263078980432023659", "54728670 133 17758630605305277096", "6086070 43 18187367631529835282", "6608658 132 17976264539076196361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72376, 10, -2 }, { 1619, 10, -2 }, { 928, 10, -2 }, { 2, 10, 0 }, { 3731, 10, -2 }, { 2293, 10, -2 }, { 6, 10, -2 }, { -1571, 10, -2 }, { 1009, 10, -2 }, { -1149, 10, -2 }, { 501, 10, -2 }, { -52, 10, -2 }, { -163, 10, -2 }, { 252, 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 { 1547918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4068, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 58, 131, 23, 28, 152, 67, 70, 32, 92, 116, 25, 91, 45, 114, 14, 120, 29, 150, 41, 126, 144, 49, 103, 20, 56, 128, 133, 93, 139, 135, 61, 99, 129, 84, 74, 63, 154, 53, 51, 65, 52, 47, 138, 50, 141, 19, 46, 78, 16, 81, 54, 113, 108, 31, 12, 43, 80, 112, 94, 118, 55, 143, 123, 104, 17, 98, 151, 102, 101, 121, 35, 57, 13, 109, 119, 147, 85, 69, 24, 79, 83, 137, 125, 72, 130, 37, 140, 71, 111, 39, 100, 90, 149, 97, 21, 146, 5, 136, 7, 66, 40, 145, 107, 9, 38, 36, 115, 142, 8, 64, 18, 148, 15, 122, 153, 96, 86, 110, 88, 4, 87, 68, 30, 124, 73, 42, 33, 89, 134, 127, 11, 2, 132, 82, 117, 76, 48, 10, 34, 59, 77, 105, 95, 26, 6, 27, 60, 44, 75, 22, 62, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.12", "10 -0.41", "11 0.3", "14 0.3", "15 0.3", "16 0.78", "17 0.71", "18 -0.24", "19 0.28", "2 -0.08", "20 -0.15", "21 -0.15", "23 0.44", "27 -0.15", "28 -0.15", "29 0.11", "3 -0.43", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.14", "34 0.04", "35 -0.15", "36 -0.15", "37 0.16", "4 -0.57", "47 0.37", "48 0.15", "5 -0.57", "6 -0.02", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.66", "8 -0.73", "9 0.05" } }, { 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 { 102, 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 { "11", "1 10 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 cation", "4 19 24 25 26 hydrophobe", "5 2 34 35 36 37 rings", "5 6 10 29 32 33 rings", "5 9 18 20 21 22 rings", "6 20 22 27 28 30 31 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 37, 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 } } }