PC-Compounds ::= { { id { id cid 28376856 }, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 16, 17, 12, 13, 15, 27, 31, 8, 9, 10, 14, 15, 16, 16, 20, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 45, 17, 18, 19, 46, 21, 22, 23, 24, 25, 47, 26, 48, 28, 49, 29, 50, 27, 51, 27, 52, 30, 53, 30, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, 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, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 1, lbottom 15, right 18, rtop 19, rbottom 46, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 8158, 10, -4 }, { -61346, 10, -4 }, { -397, 10, -4 }, { 70563, 10, -4 }, { -40656, 10, -4 }, { -11208, 10, -4 }, { -16984, 10, -4 }, { -31977, 10, -4 }, { -38455, 10, -4 }, { -54783, 10, -4 }, { -30422, 10, -4 }, { -47704, 10, -4 }, { -63641, 10, -4 }, { -24259, 10, -4 }, { -334, 10, -4 }, { -8527, 10, -4 }, { 11714, 10, -4 }, { 23617, 10, -4 }, { 35917, 10, -4 }, { -1195, 10, -3 }, { 44501, 10, -4 }, { 38973, 10, -4 }, { -659, 10, -3 }, { -12323, 10, -4 }, { 56143, 10, -4 }, { 50614, 10, -4 }, { 59198, 10, -4 }, { -1603, 10, -4 }, { -7339, 10, -4 }, { -1978, 10, -4 }, { 73075, 10, -4 }, { -21979, 10, -4 }, { -357, 10, -2 }, { -28065, 10, -4 }, { -40455, 10, -4 }, { -57499, 10, -4 }, { -56806, 10, -4 }, { -24278, 10, -4 }, { -40085, 10, -4 }, { -46505, 10, -4 }, { -45421, 10, -4 }, { -61895, 10, -4 }, { -74187, 10, -4 }, { -23098, 10, -4 }, { -30968, 10, -4 }, { 24897, 10, -4 }, { 42257, 10, -4 }, { 32373, 10, -4 }, { -6272, 10, -4 }, { -16462, 10, -4 }, { 62792, 10, -4 }, { 52379, 10, -4 }, { 2567, 10, -4 }, { -7629, 10, -4 }, { 1905, 10, -4 }, { 8251, 10, -3 }, { 7445, 10, -3 }, { 6534, 10, -3 } }, y { { 1326, 10, -4 }, { 6964, 10, -4 }, { -35624, 10, -4 }, { 6883, 10, -4 }, { -984, 10, -3 }, { -1483, 10, -3 }, { 827, 10, -3 }, { -21572, 10, -4 }, { -94, 10, -3 }, { -13834, 10, -4 }, { -28464, 10, -4 }, { 11158, 10, -4 }, { -1429, 10, -4 }, { -19673, 10, -4 }, { -23422, 10, -4 }, { -1346, 10, -4 }, { -15496, 10, -4 }, { -20964, 10, -4 }, { -13651, 10, -4 }, { 21216, 10, -4 }, { -913, 10, -3 }, { -11266, 10, -4 }, { 28522, 10, -4 }, { 26751, 10, -4 }, { -2228, 10, -4 }, { -4365, 10, -4 }, { 155, 10, -4 }, { 41364, 10, -4 }, { 39594, 10, -4 }, { 46899, 10, -4 }, { 8972, 10, -4 }, { -18656, 10, -4 }, { -2878, 10, -3 }, { 25, 10, -2 }, { -6309, 10, -4 }, { -19716, 10, -4 }, { -19927, 10, -4 }, { -37421, 10, -4 }, { -32209, 10, -4 }, { 17488, 10, -4 }, { 17295, 10, -4 }, { 4279, 10, -4 }, { -4365, 10, -4 }, { -25743, 10, -4 }, { -11396, 10, -4 }, { -31756, 10, -4 }, { -10919, 10, -4 }, { -14738, 10, -4 }, { 24309, 10, -4 }, { 2118, 10, -3 }, { 1267, 10, -4 }, { -286, 10, -3 }, { 47053, 10, -4 }, { 43904, 10, -4 }, { 56897, 10, -4 }, { 14473, 10, -4 }, { -507, 10, -4 }, { 15221, 10, -4 } }, z { { -6155, 10, -4 }, { 17947, 10, -4 }, { -11039, 10, -4 }, { 9582, 10, -4 }, { 7961, 10, -4 }, { -12127, 10, -4 }, { -11785, 10, -4 }, { 875, 10, -3 }, { 19446, 10, -4 }, { 7321, 10, -4 }, { -4836, 10, -4 }, { 18472, 10, -4 }, { 6624, 10, -4 }, { -15702, 10, -4 }, { -10105, 10, -4 }, { -10446, 10, -4 }, { -655, 10, -3 }, { -4036, 10, -4 }, { -465, 10, -4 }, { -957, 10, -3 }, { -10488, 10, -4 }, { 12934, 10, -4 }, { -20173, 10, -4 }, { 3228, 10, -4 }, { -7111, 10, -4 }, { 16311, 10, -4 }, { 6289, 10, -4 }, { -17982, 10, -4 }, { 542, 10, -3 }, { -5185, 10, -4 }, { 23471, 10, -4 }, { 12212, 10, -4 }, { 16147, 10, -4 }, { 19697, 10, -4 }, { 28813, 10, -4 }, { 16185, 10, -4 }, { -1542, 10, -4 }, { -3342, 10, -4 }, { -8403, 10, -4 }, { 27321, 10, -4 }, { 9671, 10, -4 }, { -2579, 10, -4 }, { 6748, 10, -4 }, { -24764, 10, -4 }, { -18212, 10, -4 }, { -4519, 10, -4 }, { -20975, 10, -4 }, { 20849, 10, -4 }, { -30189, 10, -4 }, { 11574, 10, -4 }, { -14962, 10, -4 }, { 26907, 10, -4 }, { -2624, 10, -3 }, { 15384, 10, -4 }, { -3478, 10, -4 }, { 24258, 10, -4 }, { 28782, 10, -4 }, { 28064, 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 "01B0FF1800000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824281, 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 { 40598, 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 { "10006869 2 18192989310482021679", "10930396 42 18262500568253900952", "11456790 92 17895211991510716401", "11595378 159 18261386711925797202", "12422481 6 18340778078042176796", "12788726 201 18041288672778503154", "13383668 362 18124321768780443307", "14028597 1 17531241734291592394", "14400156 266 18059014007631486615", "14784336 7 16833178603881697799", "14840074 17 18410302414369331583", "15131766 46 16270783698306939928", "15183329 4 11959734867486759594", "15264996 55 17695915814528917209", "15347590 135 17968365819620449490", "15484559 13 8731600631021234488", "15775530 1 17620768184610207687", "17627616 140 17834688462530192877", "17980427 23 18131362899589712599", "18365409 1 17417804102702216327", "18393751 57 18342737433628370002", "19377110 9 17967811644279944842", "20739085 24 18337963388483746901", "20775438 99 7923053731861175731", "21033648 29 17845671286854405091", "2132832 1 17985257724137890079", "21716022 299 16476515675978215276", "21814621 53 15430303767891247246", "22956985 138 17176302050937887146", "23536364 44 8646474220670008917", "23845131 108 17544476353918854341", "24771293 8 18202001070395535999", "25019877 29 17131558339825768639", "392239 28 18113893905718000434", "44802255 64 13686296924269107808", "469060 322 18408326596617442850", "5104073 3 18263070025884628722", "57307002 29 10879705563837486352", "6004065 56 18409169944107310843", "653340 110 18051423872511637793", "7399639 24 18341614746520367918", "9777508 108 17544487353593154757", "9981440 41 17764553583368609642" } }, { 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 }, { 147, 10, -1 }, { 48, 10, -1 }, { 202, 10, -2 }, { 1405, 10, -2 }, { 583, 10, -2 }, { 5, 10, -1 }, { -326, 10, -2 }, { 1223, 10, -2 }, { -278, 10, -2 }, { -228, 10, -2 }, { 8, 10, -2 }, { 53, 10, -2 }, { 39, 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 { 1288742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3434, 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 { 4, 16, 12, 20, 19, 6, 15, 10, 1, 22, 8, 21, 14, 17, 18, 2, 5, 7, 3, 9, 11, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.24", "10 0.27", "12 0.28", "13 0.28", "14 0.3", "15 0.62", "16 0.65", "17 0.12", "18 -0.18", "19 0.03", "2 -0.56", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "4 -0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.42", "7 -0.63", "8 0.27", "9 0.27" } }, { 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 { 86, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 1 6 15 16 17 rings", "6 19 21 22 25 26 27 rings", "6 2 5 9 10 12 13 rings", "6 20 23 24 28 29 30 rings" } } }, count { heavy-atom 31, 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 1 } } }