PC-Compounds ::= { { id { id cid 24024205 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 5, 6, 9, 7, 8, 10, 10, 12, 34, 7, 23, 24, 8, 25, 26, 27, 28, 29, 30, 11, 31, 32, 13, 33, 15, 35, 36, 14, 37, 17, 18, 16, 19, 38, 39, 40, 20, 41, 21, 42, 43, 44, 22, 45, 22, 46, 47 }, order { 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, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 33, right 13, rtop 14, rbottom 37, parity any, 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 }, conformers { { x { { 46546, 10, -4 }, { -3384, 10, -4 }, { 24472, 10, -4 }, { 42934, 10, -4 }, { 1749, 10, -4 }, { 648, 10, -3 }, { 14823, 10, -4 }, { 1965, 10, -3 }, { -16064, 10, -4 }, { 37474, 10, -4 }, { -27535, 10, -4 }, { 56573, 10, -4 }, { -35458, 10, -4 }, { -46921, 10, -4 }, { 58797, 10, -4 }, { 57324, 10, -4 }, { -47897, 10, -4 }, { -56803, 10, -4 }, { 62294, 10, -4 }, { -58755, 10, -4 }, { -67662, 10, -4 }, { -68637, 10, -4 }, { -5467, 10, -4 }, { 3449, 10, -4 }, { 8302, 10, -4 }, { 2692, 10, -4 }, { 13095, 10, -4 }, { 18728, 10, -4 }, { 26851, 10, -4 }, { 17992, 10, -4 }, { -1558, 10, -3 }, { -18306, 10, -4 }, { -2928, 10, -3 }, { 37014, 10, -4 }, { 58326, 10, -4 }, { 63459, 10, -4 }, { -33562, 10, -4 }, { 60244, 10, -4 }, { 63714, 10, -4 }, { 4697, 10, -3 }, { -40345, 10, -4 }, { -56213, 10, -4 }, { 63489, 10, -4 }, { 64026, 10, -4 }, { -59496, 10, -4 }, { -75358, 10, -4 }, { -77085, 10, -4 } }, y { { -22184, 10, -4 }, { -16341, 10, -4 }, { -10517, 10, -4 }, { 3484, 10, -4 }, { -5036, 10, -4 }, { -27259, 10, -4 }, { 245, 10, -4 }, { -22439, 10, -4 }, { -21114, 10, -4 }, { -9089, 10, -4 }, { -12457, 10, -4 }, { 706, 10, -3 }, { -5913, 10, -4 }, { 255, 10, -3 }, { 21676, 10, -4 }, { 26349, 10, -4 }, { 7682, 10, -4 }, { 5438, 10, -4 }, { 3013, 10, -3 }, { 15697, 10, -4 }, { 13454, 10, -4 }, { 18584, 10, -4 }, { 3213, 10, -4 }, { -8093, 10, -4 }, { -31216, 10, -4 }, { -35501, 10, -4 }, { 4741, 10, -4 }, { 8027, 10, -4 }, { -30645, 10, -4 }, { -19536, 10, -4 }, { -22218, 10, -4 }, { -31121, 10, -4 }, { -12033, 10, -4 }, { 10867, 10, -4 }, { 4556, 10, -4 }, { 1124, 10, -4 }, { -6848, 10, -4 }, { 36842, 10, -4 }, { 20415, 10, -4 }, { 25431, 10, -4 }, { 5874, 10, -4 }, { 1516, 10, -4 }, { 26723, 10, -4 }, { 40659, 10, -4 }, { 19734, 10, -4 }, { 15704, 10, -4 }, { 24835, 10, -4 } }, z { { -6004, 10, -4 }, { 2946, 10, -4 }, { 2662, 10, -4 }, { -175, 10, -4 }, { -4965, 10, -4 }, { 3398, 10, -4 }, { 939, 10, -4 }, { 9482, 10, -4 }, { -2557, 10, -4 }, { -895, 10, -4 }, { 1741, 10, -4 }, { -3522, 10, -4 }, { -6897, 10, -4 }, { -318, 10, -3 }, { -865, 10, -4 }, { 13337, 10, -4 }, { 9754, 10, -4 }, { -12593, 10, -4 }, { -10685, 10, -4 }, { 13278, 10, -4 }, { -9068, 10, -4 }, { 3867, 10, -4 }, { -5096, 10, -4 }, { -15377, 10, -4 }, { -6682, 10, -4 }, { 9562, 10, -4 }, { 10791, 10, -4 }, { -5704, 10, -4 }, { 9776, 10, -4 }, { 19945, 10, -4 }, { -13469, 10, -4 }, { 1382, 10, -4 }, { 12456, 10, -4 }, { 3476, 10, -4 }, { -14047, 10, -4 }, { 2598, 10, -4 }, { -17566, 10, -4 }, { 1451, 10, -3 }, { 19961, 10, -4 }, { 16752, 10, -4 }, { 17345, 10, -4 }, { -22717, 10, -4 }, { -20916, 10, -4 }, { -8726, 10, -4 }, { 23334, 10, -4 }, { -16394, 10, -4 }, { 6608, 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 "016E948D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 569066, 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 { 25371, 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 17385444336290658277", "12596602 18 18410296896017130907", "12623949 98 10809334517583576186", "13668630 136 12031775969193103949", "13885169 86 18335145323049756637", "13955234 65 17969215634286930810", "14123256 34 10447930589787997653", "14251740 57 8862947169589823558", "14251764 75 18408606984909482922", "14565420 104 18040432187696573938", "15183329 4 17417813894325063367", "15475509 35 11314307274332804308", "15840311 113 18335707109261953589", "18222031 100 13398631658444661650", "20058555 10 18410856581321075481", "20281389 69 18187644678721349103", "20526848 3 18410857667920979397", "20691028 202 18411136931195598777", "20715895 44 18338515344070229768", "21033648 144 18334566946148587623", "21298829 104 18409731806985860476", "21585482 111 18189053101430321453", "25122255 55 11095880505702810389", "270888 7 18408884066102851854", "2748736 6 18337664317158321672", "2838139 119 18338232653137609559", "3014063 24 8430315727500877849", "328310 630 18343588443091116993", "3472631 163 18342459252880551926", "465052 167 8214153958389889000", "5104073 3 18040712588915850850", "543368 44 18413949491035292797", "5718773 13 10231768768705280916", "59682541 52 17203340992180329076", "6328613 192 18342177773519215785", "636775 72 17978790444109686504", "6712543 237 15140673687942152529", "6898599 12 18129379478601355262", "7970288 3 9151170943886593609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44166, 10, -2 }, { 2067, 10, -2 }, { 334, 10, -2 }, { 111, 10, -2 }, { 926, 10, -2 }, { 42, 10, -2 }, { -8, 10, -2 }, { 204, 10, -1 }, { 157, 10, -2 }, { -519, 10, -2 }, { -29, 10, -2 }, { 49, 10, -2 }, { 45, 10, -2 }, { -49, 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 { 888721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2602, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 8, 139, 71, 14, 72, 31, 43, 134, 25, 132, 78, 66, 79, 101, 69, 20, 92, 136, 74, 102, 17, 21, 15, 126, 54, 103, 9, 154, 80, 26, 121, 144, 6, 123, 19, 83, 70, 107, 95, 11, 29, 141, 93, 85, 135, 87, 49, 30, 100, 16, 75, 105, 10, 57, 34, 63, 150, 140, 127, 152, 38, 119, 116, 73, 13, 33, 18, 65, 114, 35, 40, 129, 124, 157, 3, 88, 148, 94, 89, 41, 68, 143, 2, 58, 108, 106, 142, 91, 90, 45, 130, 146, 149, 133, 62, 98, 110, 55, 46, 61, 67, 47, 50, 7, 153, 138, 52, 23, 112, 84, 48, 97, 131, 37, 77, 151, 117, 120, 147, 59, 137, 122, 125, 76, 22, 24, 42, 4, 44, 28, 5, 81, 27, 118, 56, 113, 12, 51, 155, 128, 109, 39, 96, 115, 64, 145, 53, 104, 36, 111, 60, 99, 82, 156, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.38", "10 0.5", "11 -0.29", "12 0.44", "13 -0.18", "14 0.03", "15 -0.28", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.3", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.66", "33 0.15", "34 0.37", "37 0.15", "4 -0.73", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.27", "6 0.27", "7 0.3", "8 0.3", "9 0.41" } }, { 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 { 82, 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 { "5", "1 1 acceptor", "1 2 cation", "1 4 donor", "6 14 17 18 20 21 22 rings", "6 2 3 5 6 7 8 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }