PC-Compounds ::= { { id { id cid 51342417 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 9, 12, 11, 21, 30, 33, 8, 9, 11, 9, 15, 21, 24, 46, 10, 34, 35, 13, 14, 12, 16, 18, 36, 19, 37, 17, 38, 39, 21, 40, 22, 23, 20, 41, 20, 42, 43, 25, 44, 26, 45, 28, 29, 27, 47, 27, 48, 51, 31, 49, 32, 50, 31, 32, 52, 53, 54, 55, 56 }, order { single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 11, right 16, rtop 40, rbottom 21, parity opposite, 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 }, conformers { { x { { 14681, 10, -4 }, { -12371, 10, -4 }, { -30294, 10, -4 }, { -82311, 10, -4 }, { 1086, 10, -3 }, { 33516, 10, -4 }, { -31901, 10, -4 }, { 13482, 10, -4 }, { 20984, 10, -4 }, { 13283, 10, -4 }, { -2019, 10, -4 }, { -1467, 10, -4 }, { 1357, 10, -4 }, { 25027, 10, -4 }, { 41987, 10, -4 }, { -12243, 10, -4 }, { 56379, 10, -4 }, { 1174, 10, -4 }, { 24845, 10, -4 }, { 12918, 10, -4 }, { -25806, 10, -4 }, { 64912, 10, -4 }, { 61202, 10, -4 }, { -4473, 10, -3 }, { 7827, 10, -3 }, { 7456, 10, -3 }, { 83095, 10, -4 }, { -49373, 10, -4 }, { -52717, 10, -4 }, { -69992, 10, -4 }, { -62004, 10, -4 }, { -65348, 10, -4 }, { -89955, 10, -4 }, { 5962, 10, -4 }, { 23202, 10, -4 }, { -7865, 10, -4 }, { 34424, 10, -4 }, { 41616, 10, -4 }, { 39001, 10, -4 }, { -11736, 10, -4 }, { -8111, 10, -4 }, { 33994, 10, -4 }, { 12778, 10, -4 }, { 61272, 10, -4 }, { 54651, 10, -4 }, { -26737, 10, -4 }, { 84913, 10, -4 }, { 78315, 10, -4 }, { -43247, 10, -4 }, { -49813, 10, -4 }, { 93494, 10, -4 }, { -65566, 10, -4 }, { -71038, 10, -4 }, { -85051, 10, -4 }, { -92351, 10, -4 }, { -99459, 10, -4 } }, y { { -22748, 10, -4 }, { -2877, 10, -4 }, { -26891, 10, -4 }, { 9463, 10, -4 }, { -2331, 10, -4 }, { -6157, 10, -4 }, { -13671, 10, -4 }, { 9471, 10, -4 }, { -9106, 10, -4 }, { 22051, 10, -4 }, { -7342, 10, -4 }, { -19362, 10, -4 }, { 29083, 10, -4 }, { 26708, 10, -4 }, { -15148, 10, -4 }, { -26422, 10, -4 }, { -10827, 10, -4 }, { 40772, 10, -4 }, { 38396, 10, -4 }, { 45428, 10, -4 }, { -22487, 10, -4 }, { -15553, 10, -4 }, { -2091, 10, -4 }, { -779, 10, -3 }, { -11542, 10, -4 }, { 192, 10, -3 }, { -2806, 10, -4 }, { 925, 10, -4 }, { -10711, 10, -4 }, { 3798, 10, -4 }, { 6719, 10, -4 }, { -4916, 10, -4 }, { 6044, 10, -4 }, { 10112, 10, -4 }, { 8401, 10, -4 }, { 25582, 10, -4 }, { 21419, 10, -4 }, { -25395, 10, -4 }, { -15484, 10, -4 }, { -35165, 10, -4 }, { 46248, 10, -4 }, { 42033, 10, -4 }, { 54532, 10, -4 }, { -22344, 10, -4 }, { 1689, 10, -4 }, { -11008, 10, -4 }, { -15216, 10, -4 }, { 8729, 10, -4 }, { 3288, 10, -4 }, { -17345, 10, -4 }, { 32, 10, -3 }, { 13502, 10, -4 }, { -7607, 10, -4 }, { 9393, 10, -4 }, { -4641, 10, -4 }, { 11437, 10, -4 } }, z { { 5676, 10, -4 }, { -12646, 10, -4 }, { -11099, 10, -4 }, { 3449, 10, -4 }, { -9551, 10, -4 }, { -3379, 10, -4 }, { 8248, 10, -4 }, { -17635, 10, -4 }, { -316, 10, -3 }, { -9443, 10, -4 }, { -7889, 10, -4 }, { 821, 10, -4 }, { -7745, 10, -4 }, { -3532, 10, -4 }, { 4351, 10, -4 }, { 4274, 10, -4 }, { 4104, 10, -4 }, { -135, 10, -4 }, { 4078, 10, -4 }, { 5776, 10, -4 }, { -581, 10, -4 }, { -5866, 10, -4 }, { 1385, 10, -3 }, { 7029, 10, -4 }, { -6092, 10, -4 }, { 13624, 10, -4 }, { 3653, 10, -4 }, { 16881, 10, -4 }, { -4026, 10, -4 }, { 4622, 10, -4 }, { 15678, 10, -4 }, { -5231, 10, -4 }, { -8105, 10, -4 }, { -25596, 10, -4 }, { -22604, 10, -4 }, { -12302, 10, -4 }, { -4827, 10, -4 }, { 399, 10, -4 }, { 14921, 10, -4 }, { 10673, 10, -4 }, { 1185, 10, -4 }, { 8664, 10, -4 }, { 11697, 10, -4 }, { -1353, 10, -3 }, { 21654, 10, -4 }, { 16609, 10, -4 }, { -13859, 10, -4 }, { 21206, 10, -4 }, { 25544, 10, -4 }, { -1205, 10, -3 }, { 3476, 10, -4 }, { 23383, 10, -4 }, { -14066, 10, -4 }, { -17309, 10, -4 }, { -8327, 10, -4 }, { -7404, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030F6C5100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1031121, 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 { 40599, 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 18192419784664865850", "10050765 1 18122344846378277207", "10258939 38 14779535739488091338", "10674148 151 14129061417430867716", "11146851 88 18413110555115433739", "12107183 9 18412546539160998043", "13008946 113 18044098080235054836", "13383665 225 18265638545582467516", "13878862 14 18261380175333661453", "14028597 1 17603861153434091730", "14117953 113 18413673495645528927", "14395042 24 18261106384191229192", "14675019 173 17458347454876381005", "14849402 71 18264494047143685484", "15461852 350 17060334150285285207", "15840311 113 17632571673856867888", "15849732 13 18131632287637389638", "16087824 20 18336828585479380333", "17980427 23 18060137673538305599", "21033648 29 17703209816070037274", "21057603 192 18129104412491647800", "21304253 13 18412825806983408824", "21344244 181 11241969253264273456", "22122407 14 18338532846462972545", "23516275 137 13768487475297337065", "24771293 8 18202007594624983937", "24893992 56 18334297600439218955", "249057 3 18411419527269322547", "3178227 256 17822014198343398003", "335352 9 18335422378605385783", "4144715 1 17972604556572036002", "6081469 158 18271807887523926954", "6086070 43 18269568297684715471", "6371009 1 18343308050757453577", "6371380 46 18113617910797936115", "9961470 85 18196647617184351977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65042, 10, -2 }, { 2287, 10, -2 }, { 423, 10, -2 }, { 13, 10, -1 }, { 106, 10, -1 }, { 594, 10, -2 }, { -1, 10, -1 }, { -524, 10, -2 }, { -438, 10, -2 }, { -219, 10, -2 }, { -9, 10, -2 }, { 26, 10, -2 }, { 11, 10, -2 }, { -16, 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 { 1398027, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3592, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 66, 43, 70, 22, 29, 49, 10, 68, 53, 55, 25, 62, 42, 47, 14, 8, 36, 41, 61, 15, 51, 44, 17, 67, 69, 34, 52, 21, 63, 18, 46, 16, 65, 57, 58, 33, 24, 35, 3, 54, 39, 9, 40, 59, 37, 6, 38, 50, 60, 4, 20, 32, 19, 2, 64, 7, 27, 23, 31, 30, 48, 45, 56, 5, 26, 11, 28, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.24", "10 -0.14", "11 0.62", "12 0.12", "13 -0.15", "14 -0.15", "15 0.39", "16 -0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.62", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 0.28", "36 0.15", "37 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.7", "7 -0.55", "8 0.44", "9 0.65" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 5 9 11 12 rings", "6 10 13 14 18 19 20 rings", "6 17 22 23 25 26 27 rings", "6 24 28 29 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }