PC-Compounds ::= { { id { id cid 58342082 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 25, 28, 21, 7, 9, 10, 6, 7, 13, 21, 37, 8, 9, 12, 14, 15, 29, 11, 30, 16, 22, 16, 31, 17, 18, 17, 32, 18, 33, 34, 35, 36, 20, 21, 23, 24, 27, 38, 39, 40, 26, 41, 25, 42, 26, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 85037, 10, -4 }, { 27354, 10, -4 }, { -55301, 10, -4 }, { -42341, 10, -4 }, { 21541, 10, -4 }, { -34593, 10, -4 }, { -54783, 10, -4 }, { -20299, 10, -4 }, { -42333, 10, -4 }, { -67161, 10, -4 }, { -78933, 10, -4 }, { -67226, 10, -4 }, { 7592, 10, -4 }, { -13121, 10, -4 }, { -13528, 10, -4 }, { -78754, 10, -4 }, { 823, 10, -4 }, { 416, 10, -4 }, { 44804, 10, -4 }, { 53157, 10, -4 }, { 30356, 10, -4 }, { -92223, 10, -4 }, { 49973, 10, -4 }, { 66678, 10, -4 }, { 71845, 10, -4 }, { 63493, 10, -4 }, { 47877, 10, -4 }, { 89652, 10, -4 }, { -39977, 10, -4 }, { -66379, 10, -4 }, { -67279, 10, -4 }, { -18085, 10, -4 }, { -18913, 10, -4 }, { -88261, 10, -4 }, { 5658, 10, -4 }, { 5562, 10, -4 }, { 25715, 10, -4 }, { -91176, 10, -4 }, { -98144, 10, -4 }, { -97827, 10, -4 }, { 43594, 10, -4 }, { 7328, 10, -3 }, { 66847, 10, -4 }, { 45782, 10, -4 }, { 38764, 10, -4 }, { 55087, 10, -4 }, { 100353, 10, -4 }, { 88614, 10, -4 }, { 84824, 10, -4 } }, y { { -6116, 10, -4 }, { 18878, 10, -4 }, { 3076, 10, -4 }, { -10449, 10, -4 }, { -332, 10, -3 }, { -2245, 10, -4 }, { -7125, 10, -4 }, { -2518, 10, -4 }, { 6185, 10, -4 }, { 8564, 10, -4 }, { 3912, 10, -4 }, { -12052, 10, -4 }, { -3053, 10, -4 }, { 9122, 10, -4 }, { -14425, 10, -4 }, { -6807, 10, -4 }, { 8855, 10, -4 }, { -14693, 10, -4 }, { 3901, 10, -4 }, { 10334, 10, -4 }, { 7277, 10, -4 }, { 9088, 10, -4 }, { -5895, 10, -4 }, { 697, 10, -3 }, { -2826, 10, -4 }, { -9259, 10, -4 }, { 20847, 10, -4 }, { -16223, 10, -4 }, { 13854, 10, -4 }, { 16481, 10, -4 }, { -19999, 10, -4 }, { 18592, 10, -4 }, { -23629, 10, -4 }, { -1053, 10, -3 }, { 18272, 10, -4 }, { -24043, 10, -4 }, { -1236, 10, -3 }, { 17071, 10, -4 }, { 1077, 10, -4 }, { 13159, 10, -4 }, { -10958, 10, -4 }, { 1193, 10, -3 }, { -16944, 10, -4 }, { 30063, 10, -4 }, { 17451, 10, -4 }, { 23281, 10, -4 }, { -17569, 10, -4 }, { -1312, 10, -3 }, { -25855, 10, -4 } }, z { { 56, 10, -3 }, { -4911, 10, -4 }, { -3754, 10, -4 }, { 8464, 10, -4 }, { 222, 10, -4 }, { 664, 10, -4 }, { 5691, 10, -4 }, { 544, 10, -4 }, { -6957, 10, -4 }, { -8555, 10, -4 }, { -396, 10, -3 }, { 10568, 10, -4 }, { 322, 10, -4 }, { -2206, 10, -4 }, { 3186, 10, -4 }, { 5981, 10, -4 }, { -2318, 10, -4 }, { 3074, 10, -4 }, { -1393, 10, -4 }, { 7738, 10, -4 }, { -2298, 10, -4 }, { -8434, 10, -4 }, { -9873, 10, -4 }, { 8393, 10, -4 }, { -85, 10, -4 }, { -922, 10, -3 }, { 16946, 10, -4 }, { -8391, 10, -4 }, { -14222, 10, -4 }, { -15915, 10, -4 }, { 17944, 10, -4 }, { -4178, 10, -4 }, { 5319, 10, -4 }, { 9667, 10, -4 }, { -4498, 10, -4 }, { 5142, 10, -4 }, { 2341, 10, -4 }, { -1586, 10, -3 }, { -12984, 10, -4 }, { 49, 10, -4 }, { -17076, 10, -4 }, { 15467, 10, -4 }, { -16099, 10, -4 }, { 11425, 10, -4 }, { 21981, 10, -4 }, { 2483, 10, -3 }, { -6506, 10, -4 }, { -18844, 10, -4 }, { -642, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037A3AC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915474, 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 { 40712, 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 { "10 15 18187642560938904161", "10050765 1 18045778975376905727", "10162869 55 16200425879661114500", "10299344 5 15430034361609016505", "10666366 153 18410577258465196380", "11135926 11 18187075166559884399", "11181472 205 15430305880846208743", "11315181 36 18412830196999174297", "11408170 108 17131277840835275694", "11719270 70 18334856112631438411", "12089408 11 16081087086589556786", "13533116 47 16845299311219265942", "13885169 127 18334858295028426837", "14170010 4 18131069347022696720", "14216079 64 18412826851146024862", "14251764 18 14620797102533267413", "14251764 46 17385444315079429423", "14294032 229 17242445019299995028", "14428016 248 14562536158620141607", "14856354 85 16008753537178028387", "15131766 46 16699183175137524320", "15183329 4 16298384669278078873", "15301273 46 18334293171394058433", "15328684 2 16081912755530519349", "15419008 47 18408597059098553236", "15419008 91 18189317095879568125", "15461852 350 17168139079751586439", "15510794 2 18410575106154090498", "15849732 13 18335421283351477271", "15980000 95 14923945643423517167", "19315958 150 18342456002460857184", "19841028 212 17676481689094651538", "20157964 124 17489590078306363404", "21150785 3 13686297993652206329", "21267235 1 18187650214660133812", "21792934 111 18271800229444471944", "21792961 116 18411698747372170637", "22224240 67 12895352188330520468", "232437 2 18341894100394903991", "23559900 14 18341047532191727880", "249057 25 16415491483730681113", "249057 3 17775565364166717430", "28498 318 18410856547340573686", "3004659 81 17531248383407641012", "3092352 35 15502377824507016177", "335352 9 18333732428937685646", "4073 2 17095812130221638379", "4339292 15 14476946923474054677", "439807 62 18040997303220847410", "58083652 198 17704074018696501937", "58902169 19 16988552546076252389", "59755656 215 18334857195585383698", "59755656 520 16733262443466290331", "6081469 158 18408887309483545332", "6669772 16 18201726124287100527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 3008, 10, -2 }, { 153, 10, -2 }, { 104, 10, -2 }, { 464, 10, -2 }, { 18, 10, -2 }, { -13, 10, -2 }, { -284, 10, -2 }, { 28, 10, -1 }, { -15, 10, -1 }, { -23, 10, -2 }, { -12, 10, -2 }, { 14, 10, -2 }, { 281, 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 { 1214199, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 14, 6, 13, 2, 12, 7, 9, 4, 5, 10, 8, 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 -0.36", "10 -0.18", "11 -0.14", "12 -0.11", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.14", "21 0.54", "22 0.14", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.14", "28 0.28", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "6 0.17", "7 0.14", "8 0.05", "9 -0.3" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "3 3 4 7 cation", "5 3 4 6 7 9 rings", "6 19 20 23 24 25 26 rings", "6 3 7 10 11 12 16 rings", "6 8 13 14 15 17 18 rings" } } }, count { heavy-atom 28, 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 } } }