PC-Compound ::= { id { id cid 60599641 }, 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 { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 22, 23, 19, 27, 30, 28, 31, 8, 10, 12, 14, 19, 46, 21, 23, 9, 13, 32, 11, 33, 34, 11, 15, 16, 14, 35, 36, 37, 38, 39, 40, 41, 17, 42, 18, 43, 18, 44, 45, 20, 21, 47, 48, 22, 49, 24, 25, 26, 27, 50, 29, 51, 28, 29, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 32, 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 { { 1094, 10, -3 }, { -35403, 10, -4 }, { 39962, 10, -4 }, { 59844, 10, -4 }, { -24689, 10, -4 }, { -24079, 10, -4 }, { 6864, 10, -4 }, { -10941, 10, -4 }, { -11115, 10, -4 }, { -33039, 10, -4 }, { -25752, 10, -4 }, { -28932, 10, -4 }, { -6379, 10, -4 }, { -34127, 10, -4 }, { -46895, 10, -4 }, { -31936, 10, -4 }, { -53301, 10, -4 }, { -4587, 10, -3 }, { -25571, 10, -4 }, { -13517, 10, -4 }, { -3113, 10, -4 }, { -2569, 10, -4 }, { 14842, 10, -4 }, { 2644, 10, -3 }, { 27667, 10, -4 }, { 36419, 10, -4 }, { 38872, 10, -4 }, { 48852, 10, -4 }, { 47625, 10, -4 }, { 29324, 10, -4 }, { 69576, 10, -4 }, { -4122, 10, -4 }, { -5335, 10, -4 }, { -7392, 10, -4 }, { -36582, 10, -4 }, { -20493, 10, -4 }, { -13286, 10, -4 }, { -5762, 10, -4 }, { 3538, 10, -4 }, { -43019, 10, -4 }, { -37049, 10, -4 }, { -52859, 10, -4 }, { -26152, 10, -4 }, { -64158, 10, -4 }, { -51023, 10, -4 }, { -15701, 10, -4 }, { -8947, 10, -4 }, { -17101, 10, -4 }, { -9231, 10, -4 }, { 19654, 10, -4 }, { 36203, 10, -4 }, { 55005, 10, -4 }, { 31834, 10, -4 }, { 19878, 10, -4 }, { 28491, 10, -4 }, { 65479, 10, -4 }, { 74095, 10, -4 }, { 77605, 10, -4 } }, y { { -22329, 10, -4 }, { -26204, 10, -4 }, { 14308, 10, -4 }, { 15188, 10, -4 }, { 9721, 10, -4 }, { -17808, 10, -4 }, { -21391, 10, -4 }, { 13384, 10, -4 }, { 16363, 10, -4 }, { 13848, 10, -4 }, { 18061, 10, -4 }, { 5932, 10, -4 }, { 25607, 10, -4 }, { -8361, 10, -4 }, { 14146, 10, -4 }, { 22545, 10, -4 }, { 18728, 10, -4 }, { 22902, 10, -4 }, { -26064, 10, -4 }, { -35056, 10, -4 }, { -29171, 10, -4 }, { -30821, 10, -4 }, { -17247, 10, -4 }, { -8866, 10, -4 }, { -1214, 10, -4 }, { -8425, 10, -4 }, { 6881, 10, -4 }, { 7323, 10, -4 }, { -331, 10, -4 }, { 13287, 10, -4 }, { 15063, 10, -4 }, { 5073, 10, -4 }, { 25258, 10, -4 }, { 7732, 10, -4 }, { 12806, 10, -4 }, { 653, 10, -3 }, { 34027, 10, -4 }, { 23373, 10, -4 }, { 28875, 10, -4 }, { -9378, 10, -4 }, { -11124, 10, -4 }, { 10989, 10, -4 }, { 25666, 10, -4 }, { 19046, 10, -4 }, { 26392, 10, -4 }, { -18554, 10, -4 }, { -37408, 10, -4 }, { -4459, 10, -3 }, { -36406, 10, -4 }, { -1873, 10, -4 }, { -14329, 10, -4 }, { -527, 10, -4 }, { 19863, 10, -4 }, { 16914, 10, -4 }, { 3149, 10, -4 }, { 18932, 10, -4 }, { 5156, 10, -4 }, { 21876, 10, -4 } }, z { { 23147, 10, -4 }, { -58, 10, -3 }, { -19532, 10, -4 }, { -128, 10, -4 }, { -9888, 10, -4 }, { -19034, 10, -4 }, { -2363, 10, -4 }, { -6342, 10, -4 }, { 8898, 10, -4 }, { 334, 10, -4 }, { 1152, 10, -3 }, { -23113, 10, -4 }, { -14329, 10, -4 }, { -23125, 10, -4 }, { 646, 10, -4 }, { 23072, 10, -4 }, { 12204, 10, -4 }, { 2334, 10, -3 }, { -7942, 10, -4 }, { -5979, 10, -4 }, { 3181, 10, -4 }, { 16862, 10, -4 }, { 7228, 10, -4 }, { 5296, 10, -4 }, { -6301, 10, -4 }, { 15031, 10, -4 }, { -8164, 10, -4 }, { 1572, 10, -4 }, { 13168, 10, -4 }, { -28981, 10, -4 }, { 103, 10, -2 }, { -8427, 10, -4 }, { 11566, 10, -4 }, { 14522, 10, -4 }, { -26907, 10, -4 }, { -3009, 10, -3 }, { -13115, 10, -4 }, { -25025, 10, -4 }, { -11035, 10, -4 }, { -1683, 10, -3 }, { -33315, 10, -4 }, { -7849, 10, -4 }, { 31698, 10, -4 }, { 12573, 10, -4 }, { 32246, 10, -4 }, { -2473, 10, -3 }, { -15667, 10, -4 }, { -1907, 10, -4 }, { 23284, 10, -4 }, { -13584, 10, -4 }, { 24141, 10, -4 }, { 21114, 10, -4 }, { -37369, 10, -4 }, { -24839, 10, -4 }, { -33045, 10, -4 }, { 19692, 10, -4 }, { 11484, 10, -4 }, { 7294, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CAD5900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 972556, 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 { 50841, 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 { "11049842 53 17630027274817299742", "11578080 2 16844752883377064030", "12156800 1 16888424458967608847", "12788726 201 18051994789486786607", "13583140 156 15502364643468746536", "14068700 675 18124305263047109487", "14468879 13 17060345097629051429", "14765038 42 18411422804176603104", "14840074 17 18259991435479956581", "15119646 57 17560529485539524977", "15297060 5 18273498961686555626", "15968369 153 17983588678012508267", "16067690 210 17632291255131401888", "19319366 153 18337952268945715419", "27425 322 17273159919624000096", "354706 132 18201720652714900056", "46194498 28 15121786337018313707", "469060 322 17312822710368710911", "50150288 127 17475850679236859329", "513202 73 11915100322181402407", "5937810 71 17678754547697407004", "59755656 520 18411986828071730210", "6034566 193 18268139877999982053", "6287921 2 17909559354736267715", "6523845 18 17968956171080609878", "7288768 16 18335145267362992155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60926, 10, -2 }, { 1196, 10, -2 }, { 398, 10, -2 }, { 261, 10, -2 }, { 1202, 10, -2 }, { 319, 10, -2 }, { 55, 10, -2 }, { -96, 10, -1 }, { -301, 10, -2 }, { -25, 10, -1 }, { -63, 10, -2 }, { -114, 10, -2 }, { -67, 10, -2 }, { -323, 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 { 1298196, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 343, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 106, 131, 19, 44, 136, 14, 103, 5, 10, 94, 30, 72, 154, 76, 17, 28, 120, 21, 124, 133, 67, 74, 121, 142, 51, 66, 47, 62, 143, 147, 54, 89, 128, 130, 164, 1, 7, 161, 75, 87, 63, 141, 102, 160, 50, 27, 53, 42, 140, 139, 123, 37, 84, 101, 22, 85, 45, 155, 32, 39, 156, 33, 52, 23, 109, 118, 29, 97, 79, 149, 88, 110, 92, 59, 122, 144, 116, 16, 13, 41, 83, 158, 86, 112, 162, 25, 100, 117, 35, 3, 71, 24, 56, 60, 129, 151, 40, 125, 107, 105, 61, 57, 48, 95, 138, 99, 134, 68, 26, 126, 8, 153, 113, 80, 12, 15, 137, 91, 148, 20, 70, 11, 31, 78, 108, 96, 46, 98, 119, 6, 146, 36, 111, 81, 64, 159, 157, 43, 90, 93, 34, 132, 127, 163, 65, 77, 38, 115, 114, 135, 4, 49, 145, 152, 73, 58, 104, 82, 150, 55, 69, 9, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.08", "10 0.1", "11 -0.14", "12 0.37", "14 0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 0.24", "21 0.05", "22 -0.11", "23 0.33", "24 0.05", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "6 -0.73", "7 -0.57", "8 0.37", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 96, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 21 22 23 rings", "5 5 8 9 10 11 rings", "6 10 11 15 16 17 18 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 31, 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 2 } }