PC-Compounds ::= { { id { id cid 40939887 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 28, 28, 29 }, aid2 { 20, 22, 27, 27, 7, 8, 9, 20, 23, 26, 12, 13, 17, 30, 31, 18, 32, 33, 11, 12, 19, 14, 15, 34, 14, 35, 36, 16, 37, 20, 21, 26, 38, 39, 40, 41, 42, 43, 44, 45, 27, 46, 47, 23, 24, 25, 28, 48, 29, 49, 29, 50, 51 }, order { single, single, single, double, single, single, single, double, single, triple, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 11, lbottom 37, right 16, rtop 20, rbottom 21, parity same, 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 }, conformers { { x { { 36426, 10, -4 }, { 11598, 10, -4 }, { 20146, 10, -4 }, { -50294, 10, -4 }, { 36594, 10, -4 }, { -67653, 10, -4 }, { -36292, 10, -4 }, { -58109, 10, -4 }, { -57048, 10, -4 }, { -16639, 10, -4 }, { -8596, 10, -4 }, { -30487, 10, -4 }, { -2825, 10, -3 }, { -14402, 10, -4 }, { 6018, 10, -4 }, { 14701, 10, -4 }, { -53657, 10, -4 }, { -59071, 10, -4 }, { -10772, 10, -4 }, { 28769, 10, -4 }, { 8275, 10, -4 }, { 51717, 10, -4 }, { 49789, 10, -4 }, { 64498, 10, -4 }, { 61069, 10, -4 }, { -61486, 10, -4 }, { 13842, 10, -4 }, { 75491, 10, -4 }, { 73821, 10, -4 }, { -68773, 10, -4 }, { -57592, 10, -4 }, { -5205, 10, -3 }, { -66935, 10, -4 }, { -36551, 10, -4 }, { -32201, 10, -4 }, { -8267, 10, -4 }, { 9618, 10, -4 }, { -5475, 10, -3 }, { -43077, 10, -4 }, { -64661, 10, -4 }, { -49507, 10, -4 }, { -64691, 10, -4 }, { -4617, 10, -4 }, { -467, 10, -3 }, { -18515, 10, -4 }, { -2619, 10, -4 }, { 10785, 10, -4 }, { 65878, 10, -4 }, { 59879, 10, -4 }, { 85471, 10, -4 }, { 82489, 10, -4 } }, y { { 16032, 10, -4 }, { -3688, 10, -4 }, { -24186, 10, -4 }, { 8471, 10, -4 }, { -964, 10, -3 }, { -34953, 10, -4 }, { 8906, 10, -4 }, { -1925, 10, -4 }, { 1837, 10, -3 }, { 4627, 10, -4 }, { 9781, 10, -4 }, { 4189, 10, -4 }, { 1406, 10, -3 }, { 14497, 10, -4 }, { 10384, 10, -4 }, { 324, 10, -4 }, { -15737, 10, -4 }, { 31151, 10, -4 }, { -476, 10, -4 }, { 756, 10, -4 }, { -12038, 10, -4 }, { 8364, 10, -4 }, { -5437, 10, -4 }, { 14143, 10, -4 }, { -13724, 10, -4 }, { -26469, 10, -4 }, { -13463, 10, -4 }, { 5719, 10, -4 }, { -8037, 10, -4 }, { -699, 10, -4 }, { -1062, 10, -4 }, { 20461, 10, -4 }, { 14641, 10, -4 }, { 313, 10, -4 }, { 17607, 10, -4 }, { 18501, 10, -4 }, { 19439, 10, -4 }, { -16421, 10, -4 }, { -17583, 10, -4 }, { 29253, 10, -4 }, { 35713, 10, -4 }, { 38435, 10, -4 }, { -9334, 10, -4 }, { 7239, 10, -4 }, { -3361, 10, -4 }, { -11917, 10, -4 }, { -20892, 10, -4 }, { 24874, 10, -4 }, { -24482, 10, -4 }, { 9989, 10, -4 }, { -14433, 10, -4 } }, z { { 766, 10, -4 }, { -2816, 10, -3 }, { -22694, 10, -4 }, { -205, 10, -3 }, { 3247, 10, -4 }, { 10935, 10, -4 }, { -423, 10, -4 }, { 4351, 10, -4 }, { -10205, 10, -4 }, { 12959, 10, -4 }, { 2795, 10, -4 }, { 1135, 10, -3 }, { -10589, 10, -4 }, { -898, 10, -3 }, { 4187, 10, -4 }, { 246, 10, -4 }, { -335, 10, -4 }, { -2297, 10, -4 }, { 25728, 10, -4 }, { 1519, 10, -4 }, { -6331, 10, -4 }, { 2931, 10, -4 }, { 4075, 10, -4 }, { 3572, 10, -4 }, { 5924, 10, -4 }, { 597, 10, -3 }, { -20472, 10, -4 }, { 5408, 10, -4 }, { 6571, 10, -4 }, { 2022, 10, -4 }, { 15276, 10, -4 }, { -19698, 10, -4 }, { -13172, 10, -4 }, { 19481, 10, -4 }, { -20041, 10, -4 }, { -17017, 10, -4 }, { 8997, 10, -4 }, { -11232, 10, -4 }, { 1782, 10, -4 }, { 693, 10, -3 }, { 459, 10, -4 }, { -8226, 10, -4 }, { 23849, 10, -4 }, { 30542, 10, -4 }, { 32922, 10, -4 }, { -7097, 10, -4 }, { -346, 10, -4 }, { 2671, 10, -4 }, { 6844, 10, -4 }, { 5931, 10, -4 }, { 7995, 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 "0270B16F00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 893255, 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 { 45797, 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 { "10835480 77 18200872860387605869", "11135926 11 17060340703977610815", "11646440 116 16415481571331043208", "11719270 70 17988917826257602182", "11963148 33 18334850611200845274", "12166972 35 15140971642333818396", "12236239 1 17060054809632883816", "13533116 47 17168697511013745608", "13782708 43 18408887360116161883", "14856354 85 16415473896098267765", "15131766 46 17752492221193408380", "15183329 4 14129059209664605874", "15461852 350 18260554433284348062", "15849732 13 14923948920620270688", "17980427 23 17240490212178807893", "19377110 9 16487264235485004522", "21033648 29 18335687344287298032", "21130935 74 18408319969736236418", "21521721 280 17131829919539908042", "21623969 137 17988928881002255503", "21781051 124 18130240328161718950", "23402539 116 17530964666225821573", "23559900 14 17240488035168997688", "23569917 315 17560804308414416830", "23622692 88 14996288006883252824", "3009799 131 12540692635227160670", "3178227 256 17561085847287342466", "32027 91 17911250416510614039", "3383291 50 16588317106783661617", "392239 28 16702018720792736179", "4073 2 18339927022199497811", "4325135 7 18412823603564842263", "465052 167 18342177782588892928", "5104073 3 17131006260376277539", "6376802 90 18267024951908387813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57397, 10, -2 }, { 201, 10, -1 }, { 264, 10, -2 }, { 167, 10, -2 }, { 758, 10, -2 }, { 106, 10, -2 }, { 63, 10, -2 }, { 304, 10, -2 }, { -437, 10, -2 }, { -556, 10, -2 }, { 21, 10, -2 }, { -12, 10, -2 }, { 64, 10, -2 }, { 196, 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 { 1213986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3227, 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, 22, 85, 69, 87, 98, 91, 46, 18, 84, 24, 96, 64, 39, 30, 88, 73, 66, 43, 9, 90, 79, 72, 63, 51, 65, 93, 45, 78, 48, 67, 28, 68, 19, 75, 7, 97, 83, 77, 60, 29, 21, 74, 44, 80, 38, 23, 15, 82, 42, 47, 55, 89, 33, 36, 53, 52, 61, 94, 16, 95, 86, 37, 31, 92, 26, 2, 56, 70, 12, 17, 81, 27, 54, 71, 58, 76, 13, 32, 1, 3, 20, 41, 62, 5, 6, 50, 25, 14, 40, 49, 59, 34, 8, 11, 57, 35, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.14", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.18", "16 -0.09", "17 0.2", "19 0.14", "2 -0.9", "20 0.33", "21 0.03", "22 0.04", "23 0.23", "24 -0.15", "25 -0.15", "26 0.36", "27 0.91", "28 -0.15", "29 -0.15", "3 -0.9", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.84", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.56", "7 0.1", "8 0.37", "9 0.37" } }, { 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 { 8, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "3 2 3 27 anion", "5 1 5 20 22 23 rings", "6 22 23 24 25 28 29 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 29, 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 1 } } }