PC-Compounds ::= { { id { id cid 44357180 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 11, value -1 }, { aid 13, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 35 }, aid2 { 7, 10, 11, 12, 9, 10, 13, 14, 23, 24, 21, 50, 22, 51, 26, 53, 29, 27, 54, 30, 23, 31, 32, 25, 28, 47, 32, 33, 31, 35, 34, 35, 34, 56, 57, 22, 23, 36, 24, 37, 38, 29, 39, 26, 30, 40, 27, 41, 28, 42, 43, 44, 45, 46, 48, 49, 33, 52, 34, 55 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, single, single, single, double, single } }, stereo { tetrahedral { center 21, above 4, top 22, bottom 23, below 36, parity any, type tetrahedral }, tetrahedral { center 22, above 5, top 24, bottom 21, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 15, bottom 21, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 22, bottom 29, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 16, top 26, bottom 30, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 25, bottom 27, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 8, top 26, bottom 28, below 42, 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 }, conformers { { x { { -36882, 10, -4 }, { -44202, 10, -4 }, { 109, 10, -3 }, { 843, 10, -3 }, { 13714, 10, -4 }, { -5251, 10, -4 }, { -21327, 10, -4 }, { 13062, 10, -4 }, { -30869, 10, -4 }, { -44029, 10, -4 }, { -38325, 10, -4 }, { -41434, 10, -4 }, { -56293, 10, -4 }, { -41788, 10, -4 }, { 24707, 10, -4 }, { -14387, 10, -4 }, { 44275, 10, -4 }, { 21464, 10, -4 }, { 40015, 10, -4 }, { 5865, 10, -3 }, { 13852, 10, -4 }, { 5646, 10, -4 }, { 12195, 10, -4 }, { -5207, 10, -4 }, { -16512, 10, -4 }, { -4079, 10, -4 }, { 7015, 10, -4 }, { -36, 10, -4 }, { -11558, 10, -4 }, { -29712, 10, -4 }, { 28253, 10, -4 }, { 34641, 10, -4 }, { 40412, 10, -4 }, { 46317, 10, -4 }, { 28155, 10, -4 }, { 24329, 10, -4 }, { 1356, 10, -4 }, { 9945, 10, -4 }, { -12996, 10, -4 }, { -16529, 10, -4 }, { -2447, 10, -4 }, { 14731, 10, -4 }, { 3546, 10, -4 }, { 1557, 10, -4 }, { -4211, 10, -4 }, { -16016, 10, -4 }, { -16483, 10, -4 }, { -38093, 10, -4 }, { -30302, 10, -4 }, { 13685, 10, -4 }, { 20764, 10, -4 }, { 34311, 10, -4 }, { 2876, 10, -4 }, { 19891, 10, -4 }, { 23382, 10, -4 }, { 63374, 10, -4 }, { 62735, 10, -4 } }, y { { -12316, 10, -4 }, { 2514, 10, -4 }, { -12925, 10, -4 }, { -40392, 10, -4 }, { -3209, 10, -3 }, { 14452, 10, -4 }, { -9627, 10, -4 }, { 33933, 10, -4 }, { 11926, 10, -4 }, { -309, 10, -4 }, { -925, 10, -3 }, { -25609, 10, -4 }, { 11026, 10, -4 }, { -10545, 10, -4 }, { -97, 10, -2 }, { 41891, 10, -4 }, { 359, 10, -4 }, { -4281, 10, -4 }, { 8998, 10, -4 }, { 15437, 10, -4 }, { -32646, 10, -4 }, { -347, 10, -2 }, { -17721, 10, -4 }, { -24114, 10, -4 }, { 30265, 10, -4 }, { 21738, 10, -4 }, { 32097, 10, -4 }, { 44987, 10, -4 }, { -19493, 10, -4 }, { 23316, 10, -4 }, { -399, 10, -3 }, { -6814, 10, -4 }, { 2197, 10, -4 }, { 8879, 10, -4 }, { 2506, 10, -4 }, { -35592, 10, -4 }, { -44722, 10, -4 }, { -15795, 10, -4 }, { -27567, 10, -4 }, { 33656, 10, -4 }, { 14665, 10, -4 }, { 29128, 10, -4 }, { 48397, 10, -4 }, { 53106, 10, -4 }, { -14738, 10, -4 }, { -27918, 10, -4 }, { 39155, 10, -4 }, { 30075, 10, -4 }, { 20287, 10, -4 }, { -3845, 10, -3 }, { -38784, 10, -4 }, { -102, 10, -2 }, { 9229, 10, -4 }, { 40786, 10, -4 }, { 2814, 10, -4 }, { 15367, 10, -4 }, { 20225, 10, -4 } }, z { { 1454, 10, -3 }, { -10015, 10, -4 }, { -6286, 10, -4 }, { -21681, 10, -4 }, { 12997, 10, -4 }, { 8754, 10, -4 }, { 10264, 10, -4 }, { -14921, 10, -4 }, { -11157, 10, -4 }, { 6075, 10, -4 }, { 29286, 10, -4 }, { 8919, 10, -4 }, { -13223, 10, -4 }, { -17271, 10, -4 }, { -11291, 10, -4 }, { 2948, 10, -4 }, { -14873, 10, -4 }, { 12164, 10, -4 }, { 20837, 10, -4 }, { 7278, 10, -4 }, { -11004, 10, -4 }, { 1581, 10, -4 }, { -14133, 10, -4 }, { 161, 10, -4 }, { -5828, 10, -4 }, { -3412, 10, -4 }, { -2172, 10, -4 }, { 2041, 10, -4 }, { 13151, 10, -4 }, { -2805, 10, -4 }, { 598, 10, -4 }, { -20268, 10, -4 }, { -1835, 10, -4 }, { 8845, 10, -4 }, { 21738, 10, -4 }, { -978, 10, -3 }, { 254, 10, -3 }, { -24689, 10, -4 }, { -6759, 10, -4 }, { -16277, 10, -4 }, { -1161, 10, -3 }, { 5006, 10, -4 }, { 11813, 10, -4 }, { -5138, 10, -4 }, { 19715, 10, -4 }, { 1854, 10, -3 }, { 12559, 10, -4 }, { -4837, 10, -4 }, { 7701, 10, -4 }, { -2963, 10, -3 }, { 13177, 10, -4 }, { -30533, 10, -4 }, { 9799, 10, -4 }, { -13938, 10, -4 }, { 31474, 10, -4 }, { -1661, 10, -4 }, { 15189, 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 "02A4D63C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638228, 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 { 122439, 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 { "10006869 2 18337657616771813662", "10498660 4 18408327678643356546", "10675989 125 17251155239357918525", "10838868 49 17680109050467611208", "10906281 52 18335138649092863961", "12422481 6 17907275991540916624", "12467345 10 16153701024900073449", "12553582 1 18335710403607773489", "12788726 201 18263922129762936065", "13402501 40 18411412925509027665", "13726171 33 17897477022842689413", "140371 6 18409174281581330549", "15324884 4 18199484323035557434", "161222 619 17628602501268962816", "20764821 26 18265060304601356413", "23558518 356 17760640374203771889", "23559900 14 17692522321732807005", "238 59 18056477245063985766", "3052486 1 18334015003879671780", "35225 105 17974810027116447196", "463206 1 17404029119890317292", "469060 322 18199452424313190599", "6004065 56 18270102648110666061", "70251023 43 17840025140005912127" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62766, 10, -2 }, { 944, 10, -2 }, { 529, 10, -2 }, { 206, 10, -2 }, { 141, 10, -2 }, { 215, 10, -2 }, { -44, 10, -2 }, { 124, 10, -2 }, { -55, 10, -2 }, { 75, 10, -2 }, { 97, 10, -2 }, { -12, 10, -2 }, { -99, 10, -2 }, { 199, 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 { 1307139, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 98, 114, 107, 23, 53, 37, 18, 38, 34, 50, 84, 36, 35, 137, 80, 6, 45, 133, 110, 85, 113, 26, 77, 54, 91, 41, 59, 74, 61, 47, 2, 14, 135, 25, 33, 140, 109, 127, 73, 92, 5, 56, 13, 119, 43, 24, 20, 124, 90, 44, 19, 95, 123, 58, 105, 125, 115, 126, 138, 69, 48, 31, 132, 30, 97, 122, 121, 75, 9, 40, 46, 4, 68, 62, 11, 42, 112, 102, 141, 136, 108, 57, 101, 79, 49, 22, 83, 88, 27, 134, 139, 28, 93, 111, 87, 16, 3, 29, 142, 65, 89, 32, 52, 8, 17, 76, 129, 15, 21, 64, 100, 130, 106, 70, 81, 103, 86, 12, 96, 131, 118, 10, 94, 51, 63, 99, 7, 66, 128, 117, 55, 116, 67, 71, 120, 39, 104, 82, 60, 78, 72 } } } } }, 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 1.44", "10 -0.54", "11 -0.95", "12 -0.95", "13 -0.95", "14 -0.95", "15 0.05", "16 -0.9", "17 -0.57", "18 -0.57", "19 -0.62", "2 1.44", "20 -0.9", "21 0.28", "22 0.28", "23 0.54", "24 0.28", "25 0.27", "26 0.28", "27 0.28", "28 0.27", "29 0.28", "3 -0.56", "30 0.28", "31 0.11", "32 0.04", "33 0.23", "34 0.41", "35 0.47", "4 -0.68", "47 0.36", "5 -0.68", "50 0.4", "51 0.4", "52 0.15", "53 0.4", "54 0.4", "55 0.15", "56 0.4", "57 0.4", "6 -0.68", "7 -0.55", "8 -0.68", "9 -0.55" } }, { 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 { 11, 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 { "24", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 16 cation", "1 16 donor", "1 20 cation", "1 20 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 acceptor", "1 8 donor", "3 15 17 32 cation", "3 15 18 31 cation", "3 18 19 35 cation", "5 15 17 31 32 33 rings", "5 16 25 26 27 28 rings", "5 3 21 22 23 24 rings", "6 18 19 31 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 7, atom-chiral-def 5, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }