PC-Compounds ::= { { id { id cid 5379971 }, 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, 59, 60, 61 }, element { o, o, o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 13, 15, 27, 6, 7, 11, 12, 19, 46, 8, 36, 37, 9, 38, 39, 10, 40, 41, 10, 42, 43, 44, 45, 12, 13, 15, 14, 16, 17, 16, 18, 20, 47, 21, 48, 22, 23, 21, 49, 50, 24, 51, 25, 52, 26, 53, 26, 54, 27, 28, 29, 55, 30, 56, 31, 32, 33, 57, 34, 58, 35, 59, 35, 60, 61 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 28, ltop 27, lbottom 55, right 29, rtop 56, rbottom 30, 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, 57, 58, 59, 60, 61 }, conformers { { x { { 44786, 10, -4 }, { 31911, 10, -4 }, { -41766, 10, -4 }, { 26981, 10, -4 }, { 19985, 10, -4 }, { 1943, 10, -3 }, { 29598, 10, -4 }, { 6088, 10, -4 }, { 16427, 10, -4 }, { 8109, 10, -4 }, { 32043, 10, -4 }, { 28796, 10, -4 }, { 4178, 10, -3 }, { 47769, 10, -4 }, { 3482, 10, -3 }, { 44409, 10, -4 }, { 56913, 10, -4 }, { 5018, 10, -3 }, { 6182, 10, -4 }, { 62645, 10, -4 }, { 59283, 10, -4 }, { -346, 10, -4 }, { -1333, 10, -4 }, { -14124, 10, -4 }, { -15111, 10, -4 }, { -21506, 10, -4 }, { -35871, 10, -4 }, { -43509, 10, -4 }, { -56805, 10, -4 }, { -65151, 10, -4 }, { -59216, 10, -4 }, { -78771, 10, -4 }, { -67115, 10, -4 }, { -8667, 10, -3 }, { -80841, 10, -4 }, { 25289, 10, -4 }, { 17431, 10, -4 }, { 35057, 10, -4 }, { 35976, 10, -4 }, { 785, 10, -4 }, { -247, 10, -4 }, { 10621, 10, -4 }, { 18471, 10, -4 }, { -1609, 10, -4 }, { 13177, 10, -4 }, { 24283, 10, -4 }, { 59699, 10, -4 }, { 4772, 10, -3 }, { 69733, 10, -4 }, { 63747, 10, -4 }, { 5096, 10, -4 }, { 3512, 10, -4 }, { -18628, 10, -4 }, { -20698, 10, -4 }, { -38031, 10, -4 }, { -62166, 10, -4 }, { -48626, 10, -4 }, { -83457, 10, -4 }, { -62592, 10, -4 }, { -97358, 10, -4 }, { -86994, 10, -4 } }, y { { 4363, 10, -4 }, { -13301, 10, -4 }, { 3675, 10, -4 }, { 19073, 10, -4 }, { 9527, 10, -4 }, { 1879, 10, -3 }, { 32409, 10, -4 }, { 26008, 10, -4 }, { 39856, 10, -4 }, { 40133, 10, -4 }, { 7758, 10, -4 }, { 3302, 10, -4 }, { 33, 10, -3 }, { -12036, 10, -4 }, { -9215, 10, -4 }, { -16643, 10, -4 }, { -19193, 10, -4 }, { -28427, 10, -4 }, { 762, 10, -3 }, { -30925, 10, -4 }, { -35537, 10, -4 }, { -1647, 10, -4 }, { 14937, 10, -4 }, { -3561, 10, -4 }, { 13025, 10, -4 }, { 3775, 10, -4 }, { 1771, 10, -4 }, { -2359, 10, -4 }, { -4055, 10, -4 }, { -7942, 10, -4 }, { -14035, 10, -4 }, { -5426, 10, -4 }, { -17711, 10, -4 }, { -91, 10, -2 }, { -15242, 10, -4 }, { 23615, 10, -4 }, { 8498, 10, -4 }, { 31906, 10, -4 }, { 37946, 10, -4 }, { 2645, 10, -3 }, { 20347, 10, -4 }, { 35059, 10, -4 }, { 50106, 10, -4 }, { 44792, 10, -4 }, { 46286, 10, -4 }, { 13818, 10, -4 }, { -15803, 10, -4 }, { -32233, 10, -4 }, { -36462, 10, -4 }, { -44671, 10, -4 }, { -7594, 10, -4 }, { 22198, 10, -4 }, { -11121, 10, -4 }, { 18869, 10, -4 }, { -3185, 10, -4 }, { -2629, 10, -4 }, { -16366, 10, -4 }, { -636, 10, -4 }, { -22544, 10, -4 }, { -7179, 10, -4 }, { -18115, 10, -4 } }, z { { 24856, 10, -4 }, { -23838, 10, -4 }, { -30519, 10, -4 }, { 10827, 10, -4 }, { -15592, 10, -4 }, { 23364, 10, -4 }, { 5387, 10, -4 }, { 21566, 10, -4 }, { 3298, 10, -4 }, { 16107, 10, -4 }, { 5121, 10, -4 }, { -7164, 10, -4 }, { 13664, 10, -4 }, { 8389, 10, -4 }, { -12639, 10, -4 }, { -4304, 10, -4 }, { 16226, 10, -4 }, { -9209, 10, -4 }, { -16613, 10, -4 }, { 11316, 10, -4 }, { -1388, 10, -4 }, { -8369, 10, -4 }, { -25909, 10, -4 }, { -9402, 10, -4 }, { -26942, 10, -4 }, { -18688, 10, -4 }, { -19773, 10, -4 }, { -7507, 10, -4 }, { -7989, 10, -4 }, { 3516, 10, -4 }, { 14454, 10, -4 }, { 3178, 10, -4 }, { 25347, 10, -4 }, { 14071, 10, -4 }, { 25156, 10, -4 }, { 3128, 10, -3 }, { 26591, 10, -4 }, { -4111, 10, -4 }, { 12389, 10, -4 }, { 31142, 10, -4 }, { 14631, 10, -4 }, { -4652, 10, -4 }, { 7, 10, -4 }, { 14138, 10, -4 }, { 23642, 10, -4 }, { -23732, 10, -4 }, { 26169, 10, -4 }, { -19087, 10, -4 }, { 17404, 10, -4 }, { -5207, 10, -4 }, { -1077, 10, -4 }, { -32394, 10, -4 }, { -304, 10, -3 }, { -34207, 10, -4 }, { 179, 10, -3 }, { -17342, 10, -4 }, { 1495, 10, -3 }, { -5379, 10, -4 }, { 33958, 10, -4 }, { 13926, 10, -4 }, { 33632, 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 "0052178300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1262963, 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 { 55846, 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 { "10190108 129 17489592226069917878", "10439779 11 15482384370114668969", "11646440 116 18271236128429304398", "12342043 65 18113333102963254469", "12422481 6 16702020829384301657", "12661589 4 17022906786848878451", "12728208 25 17822301236568418731", "13150687 139 11674884343303423338", "13383661 66 18116154359738449826", "13560911 23 16916212416589385247", "13673619 4 18260265222443822615", "13782708 43 18260543425072490295", "13947930 73 18261944219760600250", "15840311 113 15338845222868079127", "17138139 8 15213014955695234997", "19246450 95 17559675023840351635", "20721686 146 12895061930093299602", "20775438 99 14562809890498649256", "21814621 53 18334007294846567929", "21927370 108 18199186196992249394", "22033318 11 17702687496322081089", "22223350 30 18119538880188692987", "249057 25 16988266690971047277", "2748736 6 14117518719183625531", "4112364 45 15625931088681739339", "44426699 153 18334858291260987058", "44880168 125 18040436633821531739", "58260988 587 18042974366482032724", "5951187 136 13758075259306460840", "6058803 2 16985724696737709741", "6712543 237 18336549434676374907", "86090 222 18260841358100810507", "9849439 229 14405190564892500453" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69271, 10, -2 }, { 208, 10, -1 }, { 392, 10, -2 }, { 312, 10, -2 }, { 4263, 10, -2 }, { 207, 10, -2 }, { 4, 10, -1 }, { -2259, 10, -2 }, { -123, 10, -1 }, { -716, 10, -2 }, { -213, 10, -2 }, { 206, 10, -2 }, { 85, 10, -2 }, { 353, 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 { 152714, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3692, 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, 55, 25, 34, 21, 51, 30, 6, 52, 35, 43, 50, 32, 9, 5, 40, 15, 4, 24, 49, 12, 54, 33, 53, 42, 8, 44, 10, 41, 26, 39, 46, 45, 11, 3, 23, 17, 47, 18, 28, 38, 20, 14, 7, 2, 13, 19, 27, 16, 36, 29, 22, 31, 48, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.57", "11 0.11", "12 0.11", "13 0.47", "14 0.09", "15 0.47", "16 0.09", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 0.47", "28 -0.14", "29 -0.18", "3 -0.57", "30 0.03", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.84", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.37", "60 0.15", "61 0.15", "7 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 { 72, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 11 12 13 14 15 16 rings", "6 14 16 17 18 20 21 rings", "6 19 22 23 24 25 26 rings", "6 30 31 32 33 34 35 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 35, 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 6 } } }