PC-Compounds ::= { { id { id cid 8070581 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 20, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 17, 9, 13, 18, 19, 21, 24, 17, 19, 35, 18, 36, 37, 19, 20, 38, 10, 14, 15, 11, 25, 26, 12, 16, 13, 27, 28, 29, 30, 31, 32, 33, 34, 17, 18, 21, 39, 40, 22, 23, 41, 24, 42, 43 }, order { single, single, single, single, double, double, 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, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -6975, 10, -4 }, { -46548, 10, -4 }, { -1476, 10, -3 }, { 20137, 10, -4 }, { 54979, 10, -4 }, { 8599, 10, -4 }, { -18442, 10, -4 }, { 3143, 10, -3 }, { -49611, 10, -4 }, { -41312, 10, -4 }, { -27113, 10, -4 }, { -23585, 10, -4 }, { -33018, 10, -4 }, { -47437, 10, -4 }, { -6452, 10, -3 }, { -15874, 10, -4 }, { -4269, 10, -4 }, { -16188, 10, -4 }, { 19955, 10, -4 }, { 44495, 10, -4 }, { 51621, 10, -4 }, { 55435, 10, -4 }, { 61768, 10, -4 }, { 61232, 10, -4 }, { -41948, 10, -4 }, { -45349, 10, -4 }, { -31735, 10, -4 }, { -31558, 10, -4 }, { -36878, 10, -4 }, { -52702, 10, -4 }, { -51053, 10, -4 }, { -66641, 10, -4 }, { -67818, 10, -4 }, { -70643, 10, -4 }, { 10079, 10, -4 }, { -18847, 10, -4 }, { -19762, 10, -4 }, { 3059, 10, -3 }, { 50052, 10, -4 }, { 43476, 10, -4 }, { 53951, 10, -4 }, { 6617, 10, -3 }, { 64659, 10, -4 } }, y { { 12686, 10, -4 }, { 1776, 10, -3 }, { -28713, 10, -4 }, { 11074, 10, -4 }, { 13769, 10, -4 }, { -8385, 10, -4 }, { -33421, 10, -4 }, { -889, 10, -3 }, { 7807, 10, -4 }, { -5021, 10, -4 }, { -1647, 10, -4 }, { 11151, 10, -4 }, { 22649, 10, -4 }, { 13298, 10, -4 }, { 4589, 10, -4 }, { -10403, 10, -4 }, { -3893, 10, -4 }, { -24427, 10, -4 }, { -873, 10, -4 }, { -3844, 10, -4 }, { 735, 10, -4 }, { -5777, 10, -4 }, { 4029, 10, -4 }, { 15747, 10, -4 }, { -11852, 10, -4 }, { -10311, 10, -4 }, { 28275, 10, -4 }, { 29546, 10, -4 }, { 15261, 10, -4 }, { 22821, 10, -4 }, { 6264, 10, -4 }, { 1193, 10, -4 }, { -3164, 10, -4 }, { 13542, 10, -4 }, { -1823, 10, -3 }, { -43408, 10, -4 }, { -30364, 10, -4 }, { -18652, 10, -4 }, { -12008, 10, -4 }, { 4314, 10, -4 }, { -1622, 10, -3 }, { 2721, 10, -4 }, { 2582, 10, -3 } }, z { { -7748, 10, -4 }, { -4954, 10, -4 }, { 14201, 10, -4 }, { -12257, 10, -4 }, { -584, 10, -4 }, { -5594, 10, -4 }, { -7795, 10, -4 }, { -9585, 10, -4 }, { 506, 10, -3 }, { 2416, 10, -4 }, { -747, 10, -4 }, { -4452, 10, -4 }, { -5128, 10, -4 }, { 19252, 10, -4 }, { 3341, 10, -4 }, { -714, 10, -4 }, { -4335, 10, -4 }, { 2599, 10, -4 }, { -9405, 10, -4 }, { -13124, 10, -4 }, { -764, 10, -4 }, { 10499, 10, -4 }, { 18501, 10, -4 }, { 11318, 10, -4 }, { 10965, 10, -4 }, { -6322, 10, -4 }, { -14431, 10, -4 }, { 3249, 10, -4 }, { 21367, 10, -4 }, { 20554, 10, -4 }, { 26829, 10, -4 }, { -6863, 10, -4 }, { 10335, 10, -4 }, { 493, 10, -3 }, { -3546, 10, -4 }, { -6053, 10, -4 }, { -17384, 10, -4 }, { -6918, 10, -4 }, { -17843, 10, -4 }, { -20355, 10, -4 }, { 12842, 10, -4 }, { 28281, 10, -4 }, { 1318, 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 "007B25B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 569762, 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 { 5593, 10, -2 } }, { 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 18334015016775493544", "10074138 170 18188772867741071523", "10692045 39 18266737974825759802", "11405975 8 18188492501039469692", "12035758 1 18338811082311330561", "12236239 1 16877947130808659149", "12596602 18 17022625277718488912", "12616971 3 16950558918078967174", "12633257 1 18261114101555740508", "12838862 33 18335412449585008797", "13533116 47 18128542574612762318", "13540713 5 17898863605925855590", "13668630 136 14056715721978024080", "13914758 101 15430028830403471485", "14251764 30 12396305867304464369", "14341114 176 18408037404228267560", "14528608 73 14045736032985387944", "15348495 7 18341887537594886864", "16994733 274 16773803541910993395", "173720 79 17967255286441939895", "17980427 23 18339356487107219812", "1813 80 15791735161976724958", "20554085 129 18268976627754516921", "20645477 56 18410015416244039726", "21033648 29 18336548205381954045", "21424621 283 17774172201757266801", "21859007 373 17604694578568552045", "22122407 14 16917071105032022080", "221357 26 8430316840361462318", "22224240 67 18411989031864661497", "23366157 5 17389395023556860828", "23402539 116 18409448094409673591", "23503953 91 18334298699465277204", "23522609 53 11243099452138305166", "23559900 14 18341908359644083934", "25147074 1 17897172522867194548", "2838139 119 16845283913376394600", "2916195 48 18202000993244672297", "312425 54 18188193382980627682", "3680242 22 18334296444676167896", "465052 167 14418135098211783328", "5104073 3 18117845395615065889", "5364581 5 18123741222151435256", "5924683 9 18267859656773959294", "7226269 152 18341895173240189176" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45934, 10, -2 }, { 1603, 10, -2 }, { 245, 10, -2 }, { 14, 10, -1 }, { 1516, 10, -2 }, { 174, 10, -2 }, { -47, 10, -2 }, { -732, 10, -2 }, { -651, 10, -2 }, { -205, 10, -2 }, { -15, 10, -2 }, { 98, 10, -2 }, { -15, 10, -2 }, { 57, 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 { 973847, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2603, 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, 141, 56, 52, 138, 153, 110, 102, 91, 96, 95, 187, 107, 9, 70, 47, 162, 124, 81, 15, 111, 71, 12, 128, 98, 112, 26, 155, 122, 169, 27, 109, 75, 154, 24, 171, 184, 80, 139, 127, 137, 28, 17, 158, 135, 62, 60, 97, 76, 148, 21, 113, 167, 48, 180, 123, 3, 132, 99, 175, 18, 115, 50, 118, 174, 186, 181, 69, 176, 6, 170, 151, 173, 66, 120, 45, 92, 85, 103, 37, 146, 145, 30, 82, 161, 43, 160, 87, 134, 22, 117, 4, 144, 59, 126, 19, 150, 74, 177, 86, 190, 33, 105, 157, 42, 143, 178, 53, 72, 29, 125, 191, 131, 25, 136, 31, 159, 142, 14, 149, 8, 65, 164, 88, 188, 179, 20, 185, 73, 106, 90, 163, 129, 165, 152, 79, 77, 183, 5, 78, 104, 93, 140, 168, 130, 23, 54, 57, 38, 182, 16, 84, 7, 11, 172, 51, 189, 100, 13, 36, 32, 94, 63, 108, 58, 156, 34, 147, 114, 116, 119, 10, 46, 39, 166, 44, 67, 49, 68, 35, 133, 64, 83, 41, 55, 2, 89, 61, 101, 40, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.46", "16 -0.09", "17 0.1", "18 0.72", "19 0.69", "2 -0.56", "20 0.48", "21 -0.04", "22 -0.15", "23 -0.15", "24 -0.01", "3 -0.57", "35 0.37", "36 0.37", "37 0.37", "38 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "5 -0.28", "6 -0.49", "7 -0.8", "8 -0.73", "9 0.28" } }, { 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 { 68, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "3 9 14 15 hydrophobe", "5 1 11 12 16 17 rings", "5 5 21 22 23 24 rings", "6 2 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 12 } } }