PC-Compounds ::= { { id { id cid 25070137 }, 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 }, element { o, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 19, 16, 17, 19, 7, 18, 45, 8, 18, 46, 20, 23, 9, 10, 25, 14, 15, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 13, 33, 34, 39, 40, 16, 35, 36, 17, 37, 38, 41, 42, 43, 44, 20, 21, 22, 47, 24, 48, 24, 49, 50 }, order { double, 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -27421, 10, -4 }, { 40349, 10, -4 }, { 20783, 10, -4 }, { -36083, 10, -4 }, { -14538, 10, -4 }, { 42917, 10, -4 }, { -492, 10, -2 }, { -2641, 10, -4 }, { -59874, 10, -4 }, { -49336, 10, -4 }, { -58951, 10, -4 }, { -48431, 10, -4 }, { -59219, 10, -4 }, { 5007, 10, -4 }, { 6371, 10, -4 }, { 12424, 10, -4 }, { 1358, 10, -3 }, { -26139, 10, -4 }, { 34391, 10, -4 }, { 42497, 10, -4 }, { 4913, 10, -3 }, { 56678, 10, -4 }, { 50354, 10, -4 }, { 57353, 10, -4 }, { -51488, 10, -4 }, { -5903, 10, -4 }, { -59052, 10, -4 }, { -69803, 10, -4 }, { -5865, 10, -3 }, { -41107, 10, -4 }, { -49778, 10, -4 }, { -67315, 10, -4 }, { -49414, 10, -4 }, { -38539, 10, -4 }, { 12361, 10, -4 }, { -1791, 10, -4 }, { 58, 10, -3 }, { 13897, 10, -4 }, { -69069, 10, -4 }, { -57857, 10, -4 }, { 5385, 10, -4 }, { 18479, 10, -4 }, { 20014, 10, -4 }, { 6309, 10, -4 }, { -33723, 10, -4 }, { -14249, 10, -4 }, { 48521, 10, -4 }, { 62019, 10, -4 }, { 50549, 10, -4 }, { 63172, 10, -4 } }, y { { -10782, 10, -4 }, { -15771, 10, -4 }, { -8477, 10, -4 }, { -4196, 10, -4 }, { -12079, 10, -4 }, { 2657, 10, -4 }, { -334, 10, -4 }, { -17384, 10, -4 }, { -294, 10, -3 }, { 14304, 10, -4 }, { 6852, 10, -4 }, { 24068, 10, -4 }, { 21348, 10, -4 }, { -26663, 10, -4 }, { -6083, 10, -4 }, { -18982, 10, -4 }, { 1137, 10, -4 }, { -9169, 10, -4 }, { -7976, 10, -4 }, { 2634, 10, -4 }, { 11814, 10, -4 }, { 21652, 10, -4 }, { 12367, 10, -4 }, { 22003, 10, -4 }, { -6606, 10, -4 }, { -23323, 10, -4 }, { -13203, 10, -4 }, { -2024, 10, -4 }, { 16242, 10, -4 }, { 16252, 10, -4 }, { 5033, 10, -4 }, { 5112, 10, -4 }, { 34337, 10, -4 }, { 23325, 10, -4 }, { -32343, 10, -4 }, { -33948, 10, -4 }, { 1155, 10, -4 }, { -10386, 10, -4 }, { 23593, 10, -4 }, { 28061, 10, -4 }, { -14176, 10, -4 }, { -25941, 10, -4 }, { 8976, 10, -4 }, { 6202, 10, -4 }, { -2582, 10, -4 }, { -9735, 10, -4 }, { 11462, 10, -4 }, { 29035, 10, -4 }, { 12205, 10, -4 }, { 29583, 10, -4 } }, z { { -21071, 10, -4 }, { 17139, 10, -4 }, { 6612, 10, -4 }, { -56, 10, -3 }, { -1818, 10, -4 }, { -9891, 10, -4 }, { -5268, 10, -4 }, { -8072, 10, -4 }, { 5413, 10, -4 }, { -9802, 10, -4 }, { 17116, 10, -4 }, { 1925, 10, -4 }, { 12362, 10, -4 }, { 1461, 10, -4 }, { -13211, 10, -4 }, { 12409, 10, -4 }, { -1831, 10, -4 }, { -8941, 10, -4 }, { 972, 10, -3 }, { 362, 10, -3 }, { 11602, 10, -4 }, { 5311, 10, -4 }, { -15653, 10, -4 }, { -8573, 10, -4 }, { -13975, 10, -4 }, { -16701, 10, -4 }, { 9192, 10, -4 }, { 828, 10, -4 }, { -15276, 10, -4 }, { -16783, 10, -4 }, { 22836, 10, -4 }, { 23983, 10, -4 }, { -1776, 10, -4 }, { 6603, 10, -4 }, { -4386, 10, -4 }, { 6034, 10, -4 }, { -19065, 10, -4 }, { -19945, 10, -4 }, { 8085, 10, -4 }, { 20916, 10, -4 }, { 19298, 10, -4 }, { 18304, 10, -4 }, { -5823, 10, -4 }, { 4636, 10, -4 }, { 918, 10, -3 }, { 8056, 10, -4 }, { 22428, 10, -4 }, { 11215, 10, -4 }, { -26499, 10, -4 }, { -1369, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017E8A3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 399425, 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 { 40648, 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 16805321127903158325", "10378564 45 15554452868626031442", "10554248 39 18057309614115903111", "10670039 82 17632306631193176480", "10721379 63 17987531316610503606", "11135609 201 18336543927388240216", "11475781 23 15913321377947037882", "12390115 104 18339084890355173215", "12422481 6 17531523174845553509", "12596602 18 17822010887508948465", "12616971 3 18337376167823558034", "12633257 1 16226053326777607059", "12892183 10 17095796621142308623", "13761468 95 12678087544358979459", "13782708 43 14129327460885399144", "13785724 45 17906446624560642362", "13885169 86 18188498006940071932", "14211702 104 11458415813061379297", "14251751 18 11314314957755080733", "14341114 328 18408040702335805075", "14347329 18 17489590030650266905", "14790565 3 18410291419406489428", "14840074 17 18342184349568203697", "14848178 5 7925911478371568289", "15163728 17 18131072623344441135", "15183329 4 13110968613065111461", "15188451 53 10953727937413691692", "15238133 3 18201145634018486034", "15575132 122 18272374140165001361", "17349148 13 8790607056328393908", "17857418 61 8862943879059377205", "18222031 100 10447937182889773206", "18785283 64 15792309218256280902", "19377110 9 18041006163363656887", "21302155 148 18411983516615723389", "21315763 87 14056721257326159753", "21424621 283 18342177808232187288", "21623969 137 16443062811544288060", "21637258 2 8430322311580117498", "21756936 100 18340766056371115302", "22061861 79 13542465371216499201", "22393880 68 14476950195220743031", "249057 25 18198316555518436223", "25122255 55 10665219328706327833", "2838139 119 18060411413268392280", "29717793 49 10807939266591092522", "3004659 81 10952051165054205048", "312425 54 13984927490486838469", "314194 84 9222942716276942007", "38570 142 18339374006257700886", "4340502 62 16588021329549685922", "5104073 3 16805871893134782309", "531348 171 10879724165419972803", "5718773 13 11891632264504321033", "59682541 52 14476968839299643837", "633830 44 18411130325525465358", "636775 72 18055343906786405912", "6443934 186 14852183869921793174", "7808743 9 18201433692826840831", "7970288 3 7997963566494051345", "960060 61 13686298015243145898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46225, 10, -2 }, { 1746, 10, -2 }, { 262, 10, -2 }, { 162, 10, -2 }, { 732, 10, -2 }, { 3, 10, -1 }, { 7, 10, -2 }, { 1411, 10, -2 }, { -299, 10, -2 }, { -53, 10, -2 }, { -3, 10, -1 }, { -6, 10, -2 }, { -8, 10, -2 }, { -193, 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 { 960398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2582, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 42, 101, 61, 56, 19, 90, 36, 67, 66, 27, 63, 53, 24, 86, 3, 43, 55, 88, 65, 57, 83, 93, 82, 97, 22, 35, 68, 40, 71, 62, 21, 74, 106, 78, 107, 54, 18, 70, 108, 46, 87, 75, 79, 38, 28, 15, 31, 26, 48, 29, 11, 16, 99, 39, 5, 47, 103, 64, 92, 4, 33, 100, 14, 73, 12, 51, 76, 95, 44, 104, 81, 60, 72, 52, 20, 89, 30, 91, 77, 96, 41, 32, 17, 85, 84, 50, 45, 98, 69, 23, 13, 105, 10, 9, 34, 49, 59, 94, 102, 80, 58, 25, 8, 2, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "16 0.3", "17 0.3", "18 0.69", "19 0.54", "2 -0.57", "20 0.4", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "3 -0.66", "4 -0.73", "45 0.37", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "6 -0.62", "7 0.3", "8 0.3" } }, { 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 { 84, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 3 8 14 15 16 17 rings", "6 6 20 21 22 23 24 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }