PC-Compounds ::= { { id { id cid 25086304 }, 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 }, element { cl, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 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, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 30, 26, 15, 16, 45, 19, 20, 26, 17, 27, 28, 18, 27, 8, 10, 12, 32, 11, 13, 33, 10, 11, 14, 34, 35, 36, 37, 38, 14, 39, 15, 40, 41, 42, 43, 44, 17, 46, 47, 18, 26, 21, 48, 49, 22, 50, 51, 23, 52, 53, 24, 54, 55, 25, 56, 57, 25, 58, 59, 60, 61, 29, 30, 62, 31, 63, 31, 64 }, order { single, double, 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, single, double, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 10, top 14, bottom 11, below 34, parity counterclockwise, 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, 64 }, conformers { { x { { -22796, 10, -4 }, { 21312, 10, -4 }, { -1267, 10, -3 }, { 40124, 10, -4 }, { 338, 10, -3 }, { 22594, 10, -4 }, { -48268, 10, -4 }, { -42479, 10, -4 }, { -66682, 10, -4 }, { -60471, 10, -4 }, { -55368, 10, -4 }, { -55524, 10, -4 }, { -32592, 10, -4 }, { -66543, 10, -4 }, { -20007, 10, -4 }, { -75, 10, -3 }, { 708, 10, -3 }, { 18881, 10, -4 }, { 46481, 10, -4 }, { 48374, 10, -4 }, { 55727, 10, -4 }, { 4555, 10, -3 }, { 48728, 10, -4 }, { 49461, 10, -4 }, { 41375, 10, -4 }, { 26903, 10, -4 }, { 13164, 10, -4 }, { -7778, 10, -4 }, { 11434, 10, -4 }, { -9317, 10, -4 }, { 675, 10, -4 }, { -41508, 10, -4 }, { -37672, 10, -4 }, { -76476, 10, -4 }, { -66663, 10, -4 }, { -57913, 10, -4 }, { -55758, 10, -4 }, { -55927, 10, -4 }, { -52135, 10, -4 }, { -37225, 10, -4 }, { -29783, 10, -4 }, { -737, 10, -2 }, { -13633, 10, -4 }, { -2272, 10, -3 }, { -9851, 10, -4 }, { -3676, 10, -4 }, { 5649, 10, -4 }, { 52245, 10, -4 }, { 38912, 10, -4 }, { 46095, 10, -4 }, { 58978, 10, -4 }, { 64005, 10, -4 }, { 60449, 10, -4 }, { 34936, 10, -4 }, { 51099, 10, -4 }, { 41623, 10, -4 }, { 5631, 10, -3 }, { 60236, 10, -4 }, { 47583, 10, -4 }, { 31715, 10, -4 }, { 38901, 10, -4 }, { -1486, 10, -3 }, { 18832, 10, -4 }, { -664, 10, -4 } }, y { { -45705, 10, -4 }, { 13859, 10, -4 }, { 8403, 10, -4 }, { 64, 10, -2 }, { -19156, 10, -4 }, { -18931, 10, -4 }, { 6713, 10, -4 }, { 11405, 10, -4 }, { 10805, 10, -4 }, { -1234, 10, -4 }, { 1479, 10, -3 }, { 18151, 10, -4 }, { 22949, 10, -4 }, { 20638, 10, -4 }, { 19382, 10, -4 }, { 5189, 10, -4 }, { -5998, 10, -4 }, { -6136, 10, -4 }, { -3747, 10, -4 }, { 17476, 10, -4 }, { 1558, 10, -4 }, { 30772, 10, -4 }, { 9612, 10, -4 }, { 31527, 10, -4 }, { 22288, 10, -4 }, { 5556, 10, -4 }, { -26661, 10, -4 }, { -24722, 10, -4 }, { -40811, 10, -4 }, { -38069, 10, -4 }, { -46304, 10, -4 }, { 1085, 10, -4 }, { 2848, 10, -4 }, { 9072, 10, -4 }, { -5141, 10, -4 }, { -9458, 10, -4 }, { 8643, 10, -4 }, { 25327, 10, -4 }, { 23657, 10, -4 }, { 31786, 10, -4 }, { 25957, 10, -4 }, { 28515, 10, -4 }, { 28305, 10, -4 }, { 16944, 10, -4 }, { 10976, 10, -4 }, { 2755, 10, -4 }, { 14079, 10, -4 }, { -10205, 10, -4 }, { -10038, 10, -4 }, { 18777, 10, -4 }, { 14819, 10, -4 }, { 7326, 10, -4 }, { -7107, 10, -4 }, { 33353, 10, -4 }, { 38606, 10, -4 }, { 3129, 10, -4 }, { 12436, 10, -4 }, { 29956, 10, -4 }, { 41855, 10, -4 }, { 19755, 10, -4 }, { 27841, 10, -4 }, { -1806, 10, -3 }, { -47018, 10, -4 }, { -57074, 10, -4 } }, z { { 13289, 10, -4 }, { -19308, 10, -4 }, { -366, 10, -3 }, { -7478, 10, -4 }, { -175, 10, -4 }, { -11623, 10, -4 }, { 735, 10, -3 }, { -6262, 10, -4 }, { -4635, 10, -4 }, { 2518, 10, -4 }, { -14385, 10, -4 }, { 14052, 10, -4 }, { -5444, 10, -4 }, { 6824, 10, -4 }, { 2377, 10, -4 }, { 4315, 10, -4 }, { -1293, 10, -4 }, { -8348, 10, -4 }, { 1082, 10, -4 }, { -12367, 10, -4 }, { 12035, 10, -4 }, { -5339, 10, -4 }, { 22968, 10, -4 }, { 9448, 10, -4 }, { 18582, 10, -4 }, { -12152, 10, -4 }, { -6637, 10, -4 }, { 6026, 10, -4 }, { -6782, 10, -4 }, { 5836, 10, -4 }, { -814, 10, -4 }, { 13801, 10, -4 }, { -11201, 10, -4 }, { -9101, 10, -4 }, { 10695, 10, -4 }, { -4259, 10, -4 }, { -23452, 10, -4 }, { -17338, 10, -4 }, { 22679, 10, -4 }, { -899, 10, -4 }, { -15624, 10, -4 }, { 8552, 10, -4 }, { 2784, 10, -4 }, { 12715, 10, -4 }, { -13118, 10, -4 }, { 1461, 10, -3 }, { 5013, 10, -4 }, { -5649, 10, -4 }, { 5833, 10, -4 }, { -23024, 10, -4 }, { -11862, 10, -4 }, { 7799, 10, -4 }, { 16851, 10, -4 }, { -6338, 10, -4 }, { -10656, 10, -4 }, { 28248, 10, -4 }, { 30388, 10, -4 }, { 10665, 10, -4 }, { 12673, 10, -4 }, { 14079, 10, -4 }, { 27729, 10, -4 }, { 10807, 10, -4 }, { -11713, 10, -4 }, { -907, 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 "017EC96000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 796834, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35636, 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 18115578399948884563", "11070050 100 18271515425503668256", "11719270 70 18335416842539993621", "12107183 9 18260539040158892154", "12422481 6 17749104487246855079", "12788726 201 17756145949196251546", "13692114 37 18340198678570383263", "13726171 33 18051702341275771864", "14068700 686 18261957336970511325", "144659 39 17968094248326412193", "14790565 3 18411984671824230189", "15183329 4 8070027779034390541", "16728300 4 17244115169657543954", "16994733 274 16199856315558103042", "17913733 40 18336819806449715061", "19319366 153 18341888559491505647", "1979834 28 18188218610869736685", "21033648 29 18129933616004344104", "21049683 118 18265877203091246578", "22149856 69 18265922210792201393", "23559900 14 17901104123393242581", "376196 1 18412832390636439531", "4340502 62 18411981334412906965", "57527585 21 15982885391445986696", "653340 110 18123190361960778114", "9777508 108 18267868478562353802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 61404, 10, -2 }, { 1558, 10, -2 }, { 556, 10, -2 }, { 158, 10, -2 }, { 1402, 10, -2 }, { 829, 10, -2 }, { 32, 10, -2 }, { -173, 10, -1 }, { 296, 10, -2 }, { -39, 10, -2 }, { 83, 10, -2 }, { -134, 10, -2 }, { -57, 10, -2 }, { 133, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1307187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3436, 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, 27, 66, 83, 26, 56, 37, 90, 21, 20, 39, 91, 78, 77, 65, 49, 36, 9, 94, 58, 51, 43, 14, 47, 86, 8, 82, 41, 19, 52, 60, 61, 92, 33, 22, 38, 16, 24, 28, 88, 73, 40, 48, 35, 71, 11, 69, 17, 15, 80, 67, 70, 13, 3, 68, 25, 23, 10, 7, 31, 50, 30, 57, 79, 5, 44, 87, 45, 62, 89, 42, 74, 75, 84, 4, 29, 12, 6, 32, 76, 72, 54, 63, 46, 55, 64, 18, 85, 93, 53, 81, 2, 34, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.14", "12 -0.29", "14 -0.29", "15 0.27", "16 0.45", "17 -0.33", "18 0.14", "19 0.3", "2 -0.57", "20 0.3", "26 0.72", "27 0.14", "28 -0.18", "29 -0.11", "3 -0.9", "30 0.14", "31 -0.15", "39 0.15", "4 -0.66", "42 0.15", "45 0.36", "5 0.33", "6 -0.57", "62 0.15", "63 0.15", "64 0.15", "7 0.14", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 92, 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 5 6 27 cation", "5 5 6 17 18 27 rings", "6 5 27 28 29 30 31 rings", "7 7 8 9 10 11 12 14 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }