PC-Compounds ::= { { id { id cid 5280795 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 72, 3, 4, 7, 10, 5, 8, 29, 6, 9, 30, 6, 31, 32, 33, 34, 11, 35, 36, 13, 14, 37, 12, 15, 38, 39, 40, 12, 41, 42, 43, 44, 16, 45, 46, 47, 48, 49, 18, 50, 17, 51, 52, 19, 53, 54, 20, 55, 22, 23, 56, 21, 24, 25, 57, 58, 59, 60, 61, 62, 63, 64, 26, 28, 27, 65, 27, 66, 67, 68, 69, 70, 71 }, order { single, single, single, 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, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 2, above 3, top 7, bottom 4, below 10, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 8, bottom 5, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 9, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 13, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 1, top 27, bottom 21, below 65, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 4, lbottom 12, right 15, rtop 50, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 55, right 20, rtop 21, rbottom 24, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -66365, 10, -4 }, { 12287, 10, -4 }, { 24804, 10, -4 }, { 2181, 10, -4 }, { 19307, 10, -4 }, { 4342, 10, -4 }, { 13933, 10, -4 }, { 36419, 10, -4 }, { -11547, 10, -4 }, { 8131, 10, -4 }, { 1749, 10, -4 }, { -11663, 10, -4 }, { 48535, 10, -4 }, { 40843, 10, -4 }, { -2298, 10, -3 }, { 54379, 10, -4 }, { 65887, 10, -4 }, { -36009, 10, -4 }, { 72217, 10, -4 }, { -47457, 10, -4 }, { -6097, 10, -3 }, { 77443, 10, -4 }, { 61975, 10, -4 }, { -47817, 10, -4 }, { -70565, 10, -4 }, { -57286, 10, -4 }, { -71213, 10, -4 }, { -40558, 10, -4 }, { 28229, 10, -4 }, { 5449, 10, -4 }, { 24533, 10, -4 }, { 2052, 10, -3 }, { 1679, 10, -4 }, { -165, 10, -3 }, { 22575, 10, -4 }, { 15625, 10, -4 }, { 33366, 10, -4 }, { -1478, 10, -4 }, { 7166, 10, -4 }, { 15372, 10, -4 }, { 3241, 10, -4 }, { 1359, 10, -4 }, { -14081, 10, -4 }, { -19204, 10, -4 }, { 45673, 10, -4 }, { 56488, 10, -4 }, { 33861, 10, -4 }, { 50352, 10, -4 }, { 42485, 10, -4 }, { -22037, 10, -4 }, { 57807, 10, -4 }, { 46498, 10, -4 }, { 62326, 10, -4 }, { 73673, 10, -4 }, { -36756, 10, -4 }, { 80636, 10, -4 }, { -59852, 10, -4 }, { -65366, 10, -4 }, { 69375, 10, -4 }, { 83257, 10, -4 }, { 84027, 10, -4 }, { 53857, 10, -4 }, { 66831, 10, -4 }, { 57599, 10, -4 }, { -80579, 10, -4 }, { -53097, 10, -4 }, { -5828, 10, -3 }, { -77294, 10, -4 }, { -7606, 10, -3 }, { -41165, 10, -4 }, { -34208, 10, -4 }, { -57073, 10, -4 } }, y { { -69, 10, -2 }, { 12867, 10, -4 }, { 4095, 10, -4 }, { 18, 10, -2 }, { -8174, 10, -4 }, { -9016, 10, -4 }, { 22852, 10, -4 }, { 10789, 10, -4 }, { 7401, 10, -4 }, { 2065, 10, -3 }, { 23379, 10, -4 }, { 20457, 10, -4 }, { 1405, 10, -4 }, { 23316, 10, -4 }, { 1554, 10, -4 }, { -4595, 10, -4 }, { -14392, 10, -4 }, { 7067, 10, -4 }, { -19863, 10, -4 }, { 1218, 10, -4 }, { 7066, 10, -4 }, { -8761, 10, -4 }, { -28353, 10, -4 }, { -11345, 10, -4 }, { -3335, 10, -4 }, { -21737, 10, -4 }, { -15944, 10, -4 }, { -13497, 10, -4 }, { 562, 10, -4 }, { -2659, 10, -4 }, { -17295, 10, -4 }, { -7215, 10, -4 }, { -18959, 10, -4 }, { -7183, 10, -4 }, { 20329, 10, -4 }, { 33008, 10, -4 }, { 13901, 10, -4 }, { 25726, 10, -4 }, { 14121, 10, -4 }, { 28425, 10, -4 }, { 16047, 10, -4 }, { 3318, 10, -3 }, { 28732, 10, -4 }, { 20291, 10, -4 }, { -6812, 10, -4 }, { 6833, 10, -4 }, { 31612, 10, -4 }, { 27014, 10, -4 }, { 21368, 10, -4 }, { -8114, 10, -4 }, { 3615, 10, -4 }, { -9869, 10, -4 }, { -22734, 10, -4 }, { -9309, 10, -4 }, { 16448, 10, -4 }, { -26294, 10, -4 }, { 15337, 10, -4 }, { 11241, 10, -4 }, { -289, 10, -3 }, { -13074, 10, -4 }, { -1962, 10, -4 }, { -22348, 10, -4 }, { -33532, 10, -4 }, { -35994, 10, -4 }, { 1002, 10, -4 }, { -25855, 10, -4 }, { -30191, 10, -4 }, { -23585, 10, -4 }, { -1357, 10, -3 }, { -22969, 10, -4 }, { -5914, 10, -4 }, { -9711, 10, -4 } }, z { { -21167, 10, -4 }, { 2961, 10, -4 }, { 5543, 10, -4 }, { -951, 10, -4 }, { 13117, 10, -4 }, { 968, 10, -3 }, { -8742, 10, -4 }, { 12749, 10, -4 }, { -3611, 10, -4 }, { 15717, 10, -4 }, { -18163, 10, -4 }, { -11304, 10, -4 }, { 1456, 10, -3 }, { 5078, 10, -4 }, { 256, 10, -4 }, { 1703, 10, -4 }, { 4214, 10, -4 }, { -2517, 10, -4 }, { -873, 10, -3 }, { 1352, 10, -4 }, { -2111, 10, -4 }, { -17861, 10, -4 }, { -1631, 10, -3 }, { 8771, 10, -4 }, { -8012, 10, -4 }, { 3293, 10, -4 }, { 631, 10, -4 }, { 19856, 10, -4 }, { -428, 10, -3 }, { -10492, 10, -4 }, { 10031, 10, -4 }, { 23968, 10, -4 }, { 5934, 10, -4 }, { 18674, 10, -4 }, { -1498, 10, -3 }, { -4985, 10, -4 }, { 22816, 10, -4 }, { 14471, 10, -4 }, { 24449, 10, -4 }, { 18325, 10, -4 }, { -26207, 10, -4 }, { -23066, 10, -4 }, { -4533, 10, -4 }, { -19256, 10, -4 }, { 21247, 10, -4 }, { 19838, 10, -4 }, { 6234, 10, -4 }, { 9111, 10, -4 }, { -5559, 10, -4 }, { 5004, 10, -4 }, { -4658, 10, -4 }, { -3719, 10, -4 }, { 10384, 10, -4 }, { 10042, 10, -4 }, { -7913, 10, -4 }, { -5883, 10, -4 }, { -9234, 10, -4 }, { 704, 10, -3 }, { -22357, 10, -4 }, { -26086, 10, -4 }, { -12356, 10, -4 }, { -20531, 10, -4 }, { -24658, 10, -4 }, { -9801, 10, -4 }, { -8932, 10, -4 }, { -5976, 10, -4 }, { 10214, 10, -4 }, { -4352, 10, -4 }, { 10184, 10, -4 }, { 25131, 10, -4 }, { 24321, 10, -4 }, { -20857, 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 "0050941B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 817345, 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 { 40667, 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 { "10 15 13110955453232874514", "10076449 9 18343591724973417942", "10319688 67 12319444477216673110", "10692045 39 14117526407132751612", "11646440 116 10447649144929084843", "117089 54 17700143102126100030", "11963148 33 18041266725480823594", "12011746 2 17967527978331654819", "12236239 1 18342171215763531289", "13533116 47 18060135470884851048", "13617811 41 17458345226520927244", "13673619 4 18341894074324491312", "13782708 43 18343299262562996390", "14028597 1 14548744971504654566", "14117953 113 18187355542129975495", "14251764 18 14979952584236018738", "14251764 30 18342459240201248002", "14556957 393 15647623250528360766", "14767858 380 16805326574396469202", "14904525 67 11026055968653407575", "14955137 171 18413388756552104544", "15131766 46 16484130782139357016", "15183329 4 17313105245853833242", "15276724 80 12685356432419386743", "15352257 5 18273216395936247406", "15361156 5 17168145646365691463", "15510800 12 18409176527833434851", "16994733 274 12468643854319796998", "173720 79 14549017689132069824", "18222031 100 17894624868257778928", "20028762 73 18336540603110511634", "21267235 1 18114184155539373297", "21315759 40 16988559130366020787", "21424621 283 9871751299286102884", "21682296 61 18272656709983455658", "23522609 53 17096941157044643996", "23559900 14 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software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1167254, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3301, 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 "2010.05.05" }, value ivec { 1, 7, 8, 3, 4, 5, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "12 0.14", "15 -0.15", "18 -0.15", "20 -0.14", "21 0.14", "24 -0.14", "25 0.28", "26 0.14", "28 -0.3", "4 0.14", "50 0.15", "55 0.15", "70 0.15", "71 0.15", "72 0.4", "9 -0.28" } }, { 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 { "8", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "3 19 22 23 hydrophobe", "5 2 3 4 5 6 rings", "5 8 13 16 17 19 hydrophobe", "6 2 4 7 9 11 12 rings", "6 20 21 24 25 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }