PC-Compounds ::= { { id { id cid 5281238 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, element { o, o, o, 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, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 43, 43 }, aid2 { 4, 11, 9, 60, 21, 81, 6, 7, 12, 6, 8, 13, 14, 10, 9, 44, 45, 9, 46, 47, 48, 11, 49, 15, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 19, 20, 17, 18, 23, 24, 22, 26, 61, 21, 62, 63, 64, 65, 66, 28, 67, 25, 68, 25, 27, 69, 70, 71, 72, 73, 74, 75, 29, 76, 77, 78, 79, 30, 80, 31, 82, 32, 83, 33, 34, 35, 36, 84, 85, 86, 37, 87, 88, 89, 90, 38, 91, 39, 92, 41, 93, 40, 94, 42, 43, 42, 95, 96, 97, 98, 99 }, order { single, single, single, single, single, 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, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 7, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 7, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 15, bottom 10, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 26, bottom 22, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 25, bottom 18, below 68, parity counterclockwise, type tetrahedral }, planar { left 15, ltop 11, lbottom 19, right 20, rtop 67, rbottom 28, parity opposite, type planar }, planar { left 26, ltop 17, lbottom 76, right 29, rtop 82, rbottom 31, parity opposite, type planar }, planar { left 28, ltop 20, lbottom 80, right 30, rtop 83, rbottom 32, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 33, right 34, rtop 87, rbottom 37, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 35, right 36, rtop 91, rbottom 38, parity opposite, type planar }, planar { left 37, ltop 34, lbottom 92, right 39, rtop 94, rbottom 40, parity opposite, type planar }, planar { left 38, ltop 36, lbottom 93, right 41, rtop 95, rbottom 42, parity opposite, type planar }, planar { left 40, ltop 39, lbottom 43, right 42, rtop 96, rbottom 41, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, conformers { { x { { -94708, 10, -4 }, { -138042, 10, -4 }, { 126219, 10, -4 }, { -108528, 10, -4 }, { -119324, 10, -4 }, { -107685, 10, -4 }, { -114435, 10, -4 }, { -125269, 10, -4 }, { -127148, 10, -4 }, { -95232, 10, -4 }, { -86697, 10, -4 }, { -1154, 10, -2 }, { -11492, 10, -3 }, { -129974, 10, -4 }, { -74103, 10, -4 }, { 121693, 10, -4 }, { 114054, 10, -4 }, { 115161, 10, -4 }, { -76154, 10, -4 }, { -62174, 10, -4 }, { 114269, 10, -4 }, { 112007, 10, -4 }, { 136606, 10, -4 }, { 121396, 10, -4 }, { 112158, 10, -4 }, { 100771, 10, -4 }, { 109956, 10, -4 }, { -49027, 10, -4 }, { 97658, 10, -4 }, { -37531, 10, -4 }, { 84814, 10, -4 }, { -23958, 10, -4 }, { 85958, 10, -4 }, { 72751, 10, -4 }, { -22647, 10, -4 }, { -13558, 10, -4 }, { 59756, 10, -4 }, { 576, 10, -4 }, { 48248, 10, -4 }, { 34679, 10, -4 }, { 1014, 10, -3 }, { 24273, 10, -4 }, { 33371, 10, -4 }, { -116421, 10, -4 }, { -106937, 10, -4 }, { -11858, 10, -3 }, { -13488, 10, -3 }, { -129733, 10, -4 }, { -91626, 10, -4 }, { -84835, 10, -4 }, { -111061, 10, -4 }, { -126149, 10, -4 }, { -113831, 10, -4 }, { -123323, 10, -4 }, { -111157, 10, -4 }, { -107015, 10, -4 }, { -138107, 10, -4 }, { -134573, 10, -4 }, { -125661, 10, -4 }, { -145921, 10, -4 }, { 120518, 10, -4 }, { 1207, 10, -2 }, { 104998, 10, -4 }, { -82827, 10, -4 }, { -80461, 10, -4 }, { -66922, 10, -4 }, { -62138, 10, -4 }, { 106075, 10, -4 }, { 141983, 10, -4 }, { 138009, 10, -4 }, { 141523, 10, -4 }, { 125252, 10, -4 }, { 127579, 10, -4 }, { 111277, 10, -4 }, { 1107, 10, -2 }, { 93365, 10, -4 }, { 100861, 10, -4 }, { 108997, 10, -4 }, { 118466, 10, -4 }, { -48651, 10, -4 }, { 125001, 10, -4 }, { 105077, 10, -4 }, { -38168, 10, -4 }, { 95751, 10, -4 }, { 84793, 10, -4 }, { 78615, 10, -4 }, { 72448, 10, -4 }, { -27062, 10, -4 }, { -2771, 10, -3 }, { -1232, 10, -3 }, { -15697, 10, -4 }, { 59537, 10, -4 }, { 3489, 10, -4 }, { 48845, 10, -4 }, { 7229, 10, -4 }, { 26402, 10, -4 }, { 38543, 10, -4 }, { 23052, 10, -4 }, { 3769, 10, -3 } }, y { { 6478, 10, -4 }, { -3731, 10, -4 }, { -40072, 10, -4 }, { 3858, 10, -4 }, { -10619, 10, -4 }, { -2799, 10, -4 }, { -5707, 10, -4 }, { -19605, 10, -4 }, { -12851, 10, -4 }, { -1515, 10, -4 }, { 5664, 10, -4 }, { 17556, 10, -4 }, { -19982, 10, -4 }, { -118, 10, -3 }, { -1623, 10, -4 }, { -8234, 10, -4 }, { -3069, 10, -4 }, { -21393, 10, -4 }, { -15786, 10, -4 }, { 4449, 10, -4 }, { -32277, 10, -4 }, { -14046, 10, -4 }, { -10548, 10, -4 }, { 2102, 10, -4 }, { -27086, 10, -4 }, { 3264, 10, -4 }, { -9624, 10, -4 }, { -986, 10, -4 }, { 15962, 10, -4 }, { 5741, 10, -4 }, { 22207, 10, -4 }, { 643, 10, -4 }, { 36315, 10, -4 }, { 16356, 10, -4 }, { -13603, 10, -4 }, { 8943, 10, -4 }, { 22252, 10, -4 }, { 6091, 10, -4 }, { 15529, 10, -4 }, { 20611, 10, -4 }, { 15164, 10, -4 }, { 12316, 10, -4 }, { 34835, 10, -4 }, { -193, 10, -4 }, { -13302, 10, -4 }, { -28192, 10, -4 }, { -23704, 10, -4 }, { -20526, 10, -4 }, { -5373, 10, -4 }, { 15885, 10, -4 }, { 24066, 10, -4 }, { 17034, 10, -4 }, { 22693, 10, -4 }, { -26074, 10, -4 }, { -14317, 10, -4 }, { -26875, 10, -4 }, { -6876, 10, -4 }, { 5309, 10, -4 }, { 5294, 10, -4 }, { -8633, 10, -4 }, { 4557, 10, -4 }, { -25238, 10, -4 }, { -19216, 10, -4 }, { -16115, 10, -4 }, { -21965, 10, -4 }, { -2072, 10, -3 }, { 14752, 10, -4 }, { -39071, 10, -4 }, { -14898, 10, -4 }, { -17218, 10, -4 }, { -1075, 10, -4 }, { 11805, 10, -4 }, { -1219, 10, -4 }, { 3637, 10, -4 }, { -34566, 10, -4 }, { -3037, 10, -4 }, { -3606, 10, -4 }, { -18111, 10, -4 }, { -3614, 10, -4 }, { -11236, 10, -4 }, { -47375, 10, -4 }, { 22302, 10, -4 }, { 16026, 10, -4 }, { 38101, 10, -4 }, { 43473, 10, -4 }, { 38584, 10, -4 }, { 6101, 10, -4 }, { -20514, 10, -4 }, { -14905, 10, -4 }, { -1683, 10, -3 }, { 19072, 10, -4 }, { 3256, 10, -3 }, { -3789, 10, -4 }, { 5208, 10, -4 }, { 25046, 10, -4 }, { 2202, 10, -4 }, { 36115, 10, -4 }, { 38022, 10, -4 }, { 41784, 10, -4 } }, z { { 9913, 10, -4 }, { 11751, 10, -4 }, { -3364, 10, -4 }, { 6269, 10, -4 }, { -12901, 10, -4 }, { -7184, 10, -4 }, { 16725, 10, -4 }, { -1666, 10, -4 }, { 12018, 10, -4 }, { -11874, 10, -4 }, { -2042, 10, -4 }, { 6127, 10, -4 }, { -24422, 10, -4 }, { -18779, 10, -4 }, { 1175, 10, -4 }, { -9242, 10, -4 }, { 345, 10, -3 }, { -14207, 10, -4 }, { 581, 10, -3 }, { -321, 10, -4 }, { -3413, 10, -4 }, { 13798, 10, -4 }, { -5772, 10, -4 }, { -20724, 10, -4 }, { 10494, 10, -4 }, { 223, 10, -4 }, { 28022, 10, -4 }, { 2358, 10, -4 }, { 3246, 10, -4 }, { 604, 10, -4 }, { 493, 10, -4 }, { 283, 10, -3 }, { -466, 10, -3 }, { 1903, 10, -4 }, { 7609, 10, -4 }, { 514, 10, -4 }, { -737, 10, -4 }, { 2041, 10, -4 }, { 997, 10, -4 }, { -132, 10, -3 }, { -565, 10, -4 }, { 991, 10, -4 }, { -6169, 10, -4 }, { 26006, 10, -4 }, { 19323, 10, -4 }, { -124, 10, -4 }, { -504, 10, -3 }, { 1941, 10, -3 }, { -213, 10, -2 }, { -555, 10, -3 }, { -1558, 10, -4 }, { 4387, 10, -4 }, { 15688, 10, -4 }, { -2796, 10, -3 }, { -33021, 10, -4 }, { -21221, 10, -4 }, { -23432, 10, -4 }, { -11321, 10, -4 }, { -26509, 10, -4 }, { 885, 10, -3 }, { 8049, 10, -4 }, { -22871, 10, -4 }, { -17747, 10, -4 }, { 14481, 10, -4 }, { -2134, 10, -4 }, { 8927, 10, -4 }, { -3873, 10, -4 }, { -6028, 10, -4 }, { -14274, 10, -4 }, { 2781, 10, -4 }, { -3265, 10, -4 }, { -17396, 10, -4 }, { -29146, 10, -4 }, { -2462, 10, -3 }, { 18254, 10, -4 }, { -4662, 10, -4 }, { 28934, 10, -4 }, { 34878, 10, -4 }, { 31387, 10, -4 }, { 586, 10, -3 }, { 2945, 10, -4 }, { 8046, 10, -4 }, { -2953, 10, -4 }, { -9268, 10, -4 }, { 3547, 10, -4 }, { -12452, 10, -4 }, { 5584, 10, -4 }, { 341, 10, -4 }, { 17239, 10, -4 }, { 9074, 10, -4 }, { -2923, 10, -4 }, { -4083, 10, -4 }, { 5443, 10, -4 }, { 4459, 10, -4 }, { -3962, 10, -4 }, { 4476, 10, -4 }, { -15745, 10, -4 }, { -7769, 10, -4 }, { 112, 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 "005095D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1073658, 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 { 71153, 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 { "10168742 298 16660650631786811186", "12013929 2 17967811669775747401", "12559415 86 17967816020430191725", "12559415 90 17988925578563386425", "14251920 17 8862942767106063136", "15219723 13 18413109450454802475", "15247644 1 18411981403892571471", "21026386 10 17629210313907645638", "21102433 48 18131348622327552638", "3092352 35 18272370906766199223", "44389302 135 18131631205843552023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86731, 10, -2 }, { 878, 10, -1 }, { 324, 10, -2 }, { 157, 10, -2 }, { 2078, 10, -2 }, { 2, 10, -1 }, { -7, 10, -2 }, { 5127, 10, -2 }, { -735, 10, -2 }, { -1342, 10, -2 }, { -43, 10, -2 }, { 49, 10, -2 }, { 83, 10, -2 }, { -176, 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 { 1783526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 28, 54, 55, 56, 67, 45, 71, 35, 23, 57, 7, 53, 70, 42, 38, 63, 15, 6, 11, 31, 9, 74, 37, 40, 2, 59, 72, 27, 3, 18, 4, 46, 69, 64, 48, 14, 43, 75, 44, 73, 60, 19, 26, 34, 65, 22, 51, 29, 68, 10, 47, 21, 25, 36, 24, 50, 61, 8, 5, 62, 49, 52, 32, 58, 76, 33, 12, 17, 13, 39, 16, 41, 66, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "10 -0.29", "11 0.56", "15 -0.28", "17 0.28", "19 0.14", "2 -0.68", "20 -0.15", "21 0.42", "22 -0.28", "25 -0.29", "26 -0.29", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 -0.14", "33 0.14", "34 -0.15", "35 0.14", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 0.42", "40 -0.14", "41 -0.15", "42 -0.15", "43 0.14", "49 0.15", "5 0.14", "6 -0.28", "60 0.4", "67 0.15", "75 0.15", "76 0.15", "80 0.15", "81 0.4", "82 0.15", "83 0.15", "87 0.15", "9 0.28", "91 0.15", "92 0.15", "93 0.15", "94 0.15", "95 0.15", "96 0.15" } }, { 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 { 11, 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 { "14", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 33 hydrophobe", "1 35 hydrophobe", "1 43 hydrophobe", "3 16 23 24 hydrophobe", "3 5 13 14 hydrophobe", "5 1 4 6 10 11 rings", "6 16 17 18 21 22 25 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 43, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 8, bond-chiral-def 8, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }