PC-Compounds ::= { { id { id cid 54742999 }, 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, 67, 68, 69, 70 }, element { o, o, o, o, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 18, 18, 18, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 13, 50, 15, 26, 16, 17, 19, 22, 56, 21, 26, 10, 12, 15, 37, 13, 14, 38, 12, 16, 17, 18, 19, 39, 16, 20, 17, 21, 40, 22, 23, 41, 42, 43, 24, 44, 45, 46, 27, 25, 47, 48, 49, 28, 51, 52, 26, 29, 30, 53, 31, 54, 55, 57, 58, 59, 32, 60, 33, 61, 34, 62, 35, 63, 36, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, double, double, double, single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 16, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 19, bottom 11, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 16, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 17, bottom 21, below 40, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 22, bottom 9, below 23, parity counterclockwise, type tetrahedral }, planar { left 27, ltop 21, lbottom 53, right 30, rtop 60, rbottom 32, parity opposite, type planar }, planar { left 31, ltop 28, lbottom 61, right 33, rtop 63, rbottom 35, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 62, right 34, rtop 64, rbottom 36, parity opposite, type planar } }, 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, 67, 68, 69, 70 }, conformers { { x { { -17234, 10, -4 }, { 593, 10, -3 }, { 9241, 10, -4 }, { -4455, 10, -4 }, { 30505, 10, -4 }, { -11221, 10, -4 }, { -29578, 10, -4 }, { -8508, 10, -4 }, { 6845, 10, -4 }, { -6992, 10, -4 }, { 10177, 10, -4 }, { 16484, 10, -4 }, { -5149, 10, -4 }, { -12145, 10, -4 }, { 5906, 10, -4 }, { 5318, 10, -4 }, { -2367, 10, -4 }, { 19663, 10, -4 }, { 29695, 10, -4 }, { -1021, 10, -4 }, { -26415, 10, -4 }, { -7132, 10, -4 }, { 17842, 10, -4 }, { 41724, 10, -4 }, { -14031, 10, -4 }, { -5626, 10, -4 }, { -36487, 10, -4 }, { 52334, 10, -4 }, { -27281, 10, -4 }, { -49489, 10, -4 }, { 64054, 10, -4 }, { -59647, 10, -4 }, { 76672, 10, -4 }, { -72689, 10, -4 }, { 88343, 10, -4 }, { -8327, 10, -3 }, { 10627, 10, -4 }, { -14269, 10, -4 }, { 18604, 10, -4 }, { -12222, 10, -4 }, { 28383, 10, -4 }, { 23246, 10, -4 }, { 1464, 10, -3 }, { -1436, 10, -4 }, { 9123, 10, -4 }, { -7968, 10, -4 }, { 27161, 10, -4 }, { 19, 10, -1 }, { 16691, 10, -4 }, { -15817, 10, -4 }, { 45869, 10, -4 }, { 38541, 10, -4 }, { -33066, 10, -4 }, { 55548, 10, -4 }, { 47995, 10, -4 }, { -4243, 10, -4 }, { -26244, 10, -4 }, { -32234, 10, -4 }, { -33827, 10, -4 }, { -52864, 10, -4 }, { 61989, 10, -4 }, { -56363, 10, -4 }, { 78789, 10, -4 }, { -76074, 10, -4 }, { 85426, 10, -4 }, { 95623, 10, -4 }, { 93234, 10, -4 }, { -88522, 10, -4 }, { -90555, 10, -4 }, { -79162, 10, -4 } }, y { { -26931, 10, -4 }, { 19532, 10, -4 }, { -37742, 10, -4 }, { -15383, 10, -4 }, { -14615, 10, -4 }, { 22974, 10, -4 }, { -18653, 10, -4 }, { 28993, 10, -4 }, { 2249, 10, -4 }, { -4933, 10, -4 }, { -17478, 10, -4 }, { -4532, 10, -4 }, { -19614, 10, -4 }, { -4729, 10, -4 }, { 17349, 10, -4 }, { -26255, 10, -4 }, { -12832, 10, -4 }, { -25051, 10, -4 }, { -7154, 10, -4 }, { -20506, 10, -4 }, { -9082, 10, -4 }, { 23032, 10, -4 }, { 24714, 10, -4 }, { -74, 10, -4 }, { 28022, 10, -4 }, { 2578, 10, -3 }, { -1033, 10, -4 }, { 3292, 10, -4 }, { 34571, 10, -4 }, { -4224, 10, -4 }, { 10318, 10, -4 }, { 3277, 10, -4 }, { 5842, 10, -4 }, { 178, 10, -4 }, { 12854, 10, -4 }, { 7844, 10, -4 }, { 1129, 10, -4 }, { -352, 10, -4 }, { 1875, 10, -4 }, { 4914, 10, -4 }, { -28952, 10, -4 }, { -18623, 10, -4 }, { -33646, 10, -4 }, { -3088, 10, -3 }, { -16935, 10, -4 }, { -14833, 10, -4 }, { 22239, 10, -4 }, { 22671, 10, -4 }, { 35561, 10, -4 }, { -35956, 10, -4 }, { -6721, 10, -4 }, { 9089, 10, -4 }, { 7355, 10, -4 }, { -5856, 10, -4 }, { 9795, 10, -4 }, { 18715, 10, -4 }, { 45024, 10, -4 }, { 34399, 10, -4 }, { 29539, 10, -4 }, { -12712, 10, -4 }, { 19638, 10, -4 }, { 1181, 10, -3 }, { -3426, 10, -4 }, { -8336, 10, -4 }, { 22067, 10, -4 }, { 15432, 10, -4 }, { 6298, 10, -4 }, { 1258, 10, -4 }, { 11788, 10, -4 }, { 16254, 10, -4 } }, z { { 10234, 10, -4 }, { -9421, 10, -4 }, { 4782, 10, -4 }, { -28226, 10, -4 }, { 13498, 10, -4 }, { 2196, 10, -3 }, { -16214, 10, -4 }, { -24603, 10, -4 }, { 7247, 10, -4 }, { 6706, 10, -4 }, { -8758, 10, -4 }, { -2911, 10, -4 }, { 11812, 10, -4 }, { -7992, 10, -4 }, { 4799, 10, -4 }, { 2891, 10, -4 }, { -16394, 10, -4 }, { -18044, 10, -4 }, { 3752, 10, -4 }, { 26514, 10, -4 }, { -9187, 10, -4 }, { 8921, 10, -4 }, { 10796, 10, -4 }, { -2237, 10, -4 }, { -1334, 10, -4 }, { -132, 10, -2 }, { -1728, 10, -4 }, { 8221, 10, -4 }, { -1814, 10, -4 }, { -2239, 10, -4 }, { 2016, 10, -4 }, { 481, 10, -3 }, { 2741, 10, -4 }, { 4374, 10, -4 }, { -3379, 10, -4 }, { 11608, 10, -4 }, { 17474, 10, -4 }, { 13444, 10, -4 }, { -11529, 10, -4 }, { -12693, 10, -4 }, { -12687, 10, -4 }, { -26162, 10, -4 }, { -2264, 10, -3 }, { 30052, 10, -4 }, { 28411, 10, -4 }, { 32807, 10, -4 }, { 5709, 10, -4 }, { 21492, 10, -4 }, { 96, 10, -2 }, { 13567, 10, -4 }, { -9913, 10, -4 }, { -7307, 10, -4 }, { 4171, 10, -4 }, { 13352, 10, -4 }, { 15912, 10, -4 }, { 27226, 10, -4 }, { -4887, 10, -4 }, { 7945, 10, -4 }, { -8995, 10, -4 }, { -8132, 10, -4 }, { -319, 10, -3 }, { 10694, 10, -4 }, { 8006, 10, -4 }, { -1483, 10, -4 }, { -8518, 10, -4 }, { 4373, 10, -4 }, { -10648, 10, -4 }, { 18593, 10, -4 }, { 4458, 10, -4 }, { 17283, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03434FD700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 943069, 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 { 65979, 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 { "10165383 225 17821722854032884115", "10906281 52 18339376239445359968", "11421498 54 17095523929864166121", "11578080 2 17202226031038198248", "12293681 4 18408890659263091715", "12422481 6 18270380734030898913", "12788726 201 18411691076597523272", "13140716 1 18267295611519091571", "13726171 33 18127697024353979817", "15131766 46 15120946375234553512", "15219462 58 16300927676633283688", "1601671 61 18059852861709589815", "16945 1 18270946977960504759", "20691752 17 18116971455563939837", "22121540 332 16701167561575216497", "24771293 8 18412266125785053261", "3178227 256 17967825955258434721", "350125 39 18412541024829769424", "469060 322 17823430313928549541", "513532 50 16630257935276443093", "57527306 92 18412825793977447681", "57527452 28 17274546562695179406", "58260988 393 17749385919126595988", "70251023 43 17840603508369978903" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69391, 10, -2 }, { 1471, 10, -2 }, { 375, 10, -2 }, { 187, 10, -2 }, { 721, 10, -2 }, { 51, 10, -2 }, { -33, 10, -2 }, { 636, 10, -2 }, { 322, 10, -2 }, { -53, 10, -2 }, { -21, 10, -2 }, { -51, 10, -2 }, { -49, 10, -2 }, { -5, 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 { 1479137, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3814, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 51, 30, 11, 42, 44, 59, 57, 22, 31, 29, 9, 58, 60, 20, 39, 17, 54, 24, 46, 48, 28, 37, 36, 32, 55, 18, 47, 35, 56, 27, 53, 40, 23, 49, 33, 41, 45, 52, 15, 14, 43, 10, 19, 8, 50, 2, 26, 16, 21, 5, 13, 25, 3, 38, 4, 12, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.68", "11 0.12", "12 0.06", "13 0.34", "14 0.12", "15 0.42", "16 0.45", "17 0.45", "19 0.45", "2 -0.43", "21 0.49", "22 -0.06", "24 0.06", "25 -0.12", "26 0.71", "27 -0.14", "28 0.14", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.29", "32 -0.15", "33 -0.29", "34 -0.29", "35 0.14", "36 0.14", "4 -0.57", "5 -0.57", "50 0.4", "53 0.15", "56 0.45", "6 -0.53", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.57", "8 -0.57" } }, { 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 { 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 { "13", "1 1 acceptor", "1 1 donor", "1 14 anion", "1 3 acceptor", "1 35 hydrophobe", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 2 15 22 25 26 rings", "8 9 10 11 12 13 14 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 7, atom-chiral-def 6, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 99 } } }