PC-Compounds ::= { { id { id cid 50789480 }, 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 }, 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 20, 30, 19, 31, 10, 12, 40, 8, 19, 41, 10, 14, 28, 31, 55, 11, 17, 33, 10, 13, 34, 35, 20, 36, 37, 14, 16, 18, 38, 39, 21, 16, 19, 22, 42, 43, 44, 45, 23, 24, 25, 22, 46, 47, 26, 48, 27, 49, 29, 50, 28, 51, 28, 52, 30, 53, 54, 32, 56, 57, 58 }, order { single, single, double, double, 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, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 17, below 33, 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 }, conformers { { x { { 53335, 10, -4 }, { 40809, 10, -4 }, { -80564, 10, -4 }, { -1355, 10, -4 }, { 38255, 10, -4 }, { -13217, 10, -4 }, { -58834, 10, -4 }, { 50186, 10, -4 }, { -22255, 10, -4 }, { -12534, 10, -4 }, { 56, 10, -1 }, { 5644, 10, -4 }, { -28566, 10, -4 }, { -1964, 10, -4 }, { 21883, 10, -4 }, { 17612, 10, -4 }, { 47033, 10, -4 }, { -36589, 10, -4 }, { 34292, 10, -4 }, { 59287, 10, -4 }, { 2478, 10, -4 }, { 14466, 10, -4 }, { -30405, 10, -4 }, { -50186, 10, -4 }, { 67315, 10, -4 }, { -37816, 10, -4 }, { -576, 10, -2 }, { -51414, 10, -4 }, { 66224, 10, -4 }, { 57608, 10, -4 }, { -72457, 10, -4 }, { -76672, 10, -4 }, { 57599, 10, -4 }, { -30241, 10, -4 }, { -17284, 10, -4 }, { 48893, 10, -4 }, { 65167, 10, -4 }, { -20798, 10, -4 }, { -35059, 10, -4 }, { 1322, 10, -4 }, { 32053, 10, -4 }, { 23221, 10, -4 }, { 39408, 10, -4 }, { 43216, 10, -4 }, { 55998, 10, -4 }, { -3221, 10, -4 }, { 17832, 10, -4 }, { -19854, 10, -4 }, { -551, 10, -2 }, { 73222, 10, -4 }, { -32871, 10, -4 }, { -68065, 10, -4 }, { 71103, 10, -4 }, { 5371, 10, -3 }, { -53604, 10, -4 }, { -87259, 10, -4 }, { -75146, 10, -4 }, { -70785, 10, -4 } }, y { { -6886, 10, -4 }, { 18244, 10, -4 }, { 11406, 10, -4 }, { -19692, 10, -4 }, { 14861, 10, -4 }, { -15212, 10, -4 }, { 18245, 10, -4 }, { 21918, 10, -4 }, { -32682, 10, -4 }, { -22511, 10, -4 }, { 16036, 10, -4 }, { -9925, 10, -4 }, { -29961, 10, -4 }, { -7299, 10, -4 }, { 6283, 10, -4 }, { -3362, 10, -4 }, { 36742, 10, -4 }, { -17185, 10, -4 }, { 13466, 10, -4 }, { 134, 10, -3 }, { 2422, 10, -4 }, { 9139, 10, -4 }, { -5181, 10, -4 }, { -17376, 10, -4 }, { -5861, 10, -4 }, { 6628, 10, -4 }, { -5567, 10, -4 }, { 6434, 10, -4 }, { -1938, 10, -3 }, { -19476, 10, -4 }, { 19999, 10, -4 }, { 34395, 10, -4 }, { 20938, 10, -4 }, { -33508, 10, -4 }, { -42458, 10, -4 }, { 17436, 10, -4 }, { 21401, 10, -4 }, { -29662, 10, -4 }, { -38401, 10, -4 }, { -24024, 10, -4 }, { 1179, 10, -3 }, { -6082, 10, -4 }, { 38298, 10, -4 }, { 41073, 10, -4 }, { 4233, 10, -3 }, { 472, 10, -3 }, { 16692, 10, -4 }, { -4869, 10, -4 }, { -26669, 10, -4 }, { -189, 10, -3 }, { 15905, 10, -4 }, { -6508, 10, -4 }, { -27979, 10, -4 }, { -27265, 10, -4 }, { 26571, 10, -4 }, { 35455, 10, -4 }, { 37577, 10, -4 }, { 4074, 10, -3 } }, z { { 24562, 10, -4 }, { -2316, 10, -3 }, { 3199, 10, -4 }, { -3293, 10, -4 }, { -362, 10, -4 }, { -21546, 10, -4 }, { 9271, 10, -4 }, { 3728, 10, -4 }, { -6212, 10, -4 }, { -10639, 10, -4 }, { 16681, 10, -4 }, { -9901, 10, -4 }, { 7661, 10, -4 }, { -21259, 10, -4 }, { -16192, 10, -4 }, { -7005, 10, -4 }, { 5478, 10, -4 }, { 8082, 10, -4 }, { -1371, 10, -3 }, { 15529, 10, -4 }, { -3038, 10, -3 }, { -27677, 10, -4 }, { 11582, 10, -4 }, { 4976, 10, -4 }, { 699, 10, -3 }, { 11978, 10, -4 }, { 5372, 10, -4 }, { 8874, 10, -4 }, { 11035, 10, -4 }, { 21759, 10, -4 }, { 6501, 10, -4 }, { 8076, 10, -4 }, { -4303, 10, -4 }, { -13694, 10, -4 }, { -5908, 10, -4 }, { 2493, 10, -3 }, { 19421, 10, -4 }, { 15412, 10, -4 }, { 10323, 10, -4 }, { 5447, 10, -4 }, { 706, 10, -3 }, { 1862, 10, -4 }, { 13193, 10, -4 }, { -3832, 10, -4 }, { 8358, 10, -4 }, { -39326, 10, -4 }, { -34746, 10, -4 }, { 14147, 10, -4 }, { 2214, 10, -4 }, { -1141, 10, -4 }, { 14746, 10, -4 }, { 2834, 10, -4 }, { 6679, 10, -4 }, { 28147, 10, -4 }, { 1191, 10, -3 }, { 5551, 10, -4 }, { 18426, 10, -4 }, { 1391, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0306FC6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626222, 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 { 55929, 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 { "10049733 234 11022948783015887581", "10190108 129 17168144473375481066", "10439779 11 18338525239363857789", "10692045 39 18260552199200208699", "10764073 3 18410571764980446372", "11374522 58 18197502822915517398", "12107183 9 18040720259785131595", "12422481 6 17967808358123658910", "12778500 126 18409446990851102256", "131258 43 11527647706220182387", "13165053 371 17835243346788110307", "13383661 66 11891327647716720621", "13673619 4 13334740137208132343", "13751561 76 17203332165832819380", "13782708 43 13695868198895534011", "13878862 14 15769784550615875036", "13947947 63 18341609266416521365", "14251764 30 7997970155300638345", "14289278 72 18337679603278919806", "14767858 380 12247674967915289247", "15669420 48 15554438605730692765", "15721738 202 14418137288629948742", "16708801 149 16845032151020160328", "20156587 77 12901839250925653293", "20554085 129 17917709068017935139", "20775438 99 11599733891576227892", "21033648 29 18342189890143898757", "2260408 40 17895471557447818828", "24204213 265 16199040397133172908", "2748736 6 18272936016471472817", "3117164 225 18335979852696771050", "312425 54 18113897203989003450", "354706 35 10806778247718730114", "3862424 121 7997961389072245793", "4112364 45 18333455318254402761", "4371632 12 11599713039467969710", "44317340 157 11095343952903460366", "44880168 125 13334741271353831721", "4756326 101 15840687601230164898", "513202 73 16660635237426426111", "6201320 77 15068893093250498091", "7918774 8 15647046084423001770", "86090 222 15936400187375733336", "9980921 177 18338243643821796347", "9981440 41 18337969973344721931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62101, 10, -2 }, { 2125, 10, -2 }, { 371, 10, -2 }, { 258, 10, -2 }, { 1142, 10, -2 }, { 89, 10, -2 }, { 161, 10, -2 }, { 1238, 10, -2 }, { -1571, 10, -2 }, { 199, 10, -2 }, { -78, 10, -2 }, { -315, 10, -2 }, { -1, 10, -2 }, { -268, 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 { 1343336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3422, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 128, 79, 103, 97, 158, 115, 105, 60, 143, 23, 126, 59, 64, 27, 146, 48, 145, 19, 93, 108, 22, 3, 151, 20, 51, 84, 2, 39, 120, 159, 81, 101, 137, 68, 173, 82, 91, 154, 21, 40, 34, 148, 87, 17, 47, 119, 100, 155, 33, 124, 160, 12, 25, 139, 37, 142, 172, 109, 61, 149, 44, 18, 125, 127, 162, 171, 54, 99, 165, 80, 169, 166, 114, 78, 118, 35, 90, 4, 56, 133, 36, 26, 38, 117, 136, 73, 144, 98, 92, 10, 52, 30, 116, 130, 86, 74, 113, 94, 135, 13, 121, 95, 134, 41, 69, 49, 129, 102, 174, 152, 85, 14, 66, 156, 57, 123, 77, 122, 96, 132, 55, 5, 70, 11, 29, 150, 24, 161, 131, 71, 107, 7, 63, 147, 89, 153, 104, 50, 67, 9, 32, 88, 31, 170, 110, 65, 106, 163, 8, 164, 141, 167, 112, 43, 42, 16, 58, 140, 6, 53, 168, 28, 45, 75, 46, 72, 83, 111, 157, 138, 15, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.28", "10 0.01", "11 0.18", "12 -0.15", "13 0.14", "14 0.23", "15 0.09", "16 -0.15", "18 -0.14", "19 0.54", "2 -0.57", "20 -0.04", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.12", "29 -0.15", "3 -0.57", "30 -0.01", "31 0.57", "32 0.06", "4 0.03", "40 0.27", "41 0.37", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "6 -0.57", "7 -0.55", "8 0.3", "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 { 1, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 donor", "3 4 6 10 cation", "5 1 20 25 29 30 rings", "5 4 6 10 12 14 rings", "6 12 14 15 16 21 22 rings", "6 18 23 24 26 27 28 rings" } } }, count { heavy-atom 32, 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 24 } } }