PC-Compounds ::= { { id { id cid 60183873 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 40, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 35, 68, 34, 69, 36, 37, 34, 70, 35, 71, 72, 73, 38, 75, 39, 76, 40, 77, 40, 78 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, 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, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 8, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 22, bottom 23, below 47, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 80164, 10, -4 }, { -4346, 10, -4 }, { -37986, 10, -4 }, { -22249, 10, -4 }, { -1701, 10, -3 }, { 31845, 10, -4 }, { -20751, 10, -4 }, { 7201, 10, -4 }, { 8633, 10, -4 }, { -2948, 10, -4 }, { 17923, 10, -4 }, { -20373, 10, -4 }, { 20689, 10, -4 }, { -24248, 10, -4 }, { -27072, 10, -4 }, { -25357, 10, -4 }, { -5392, 10, -4 }, { -29144, 10, -4 }, { -22071, 10, -4 }, { -19879, 10, -4 }, { -19194, 10, -4 }, { -24354, 10, -4 }, { -3152, 10, -3 }, { 35672, 10, -4 }, { 40618, 10, -4 }, { -20071, 10, -4 }, { -4245, 10, -3 }, { -21258, 10, -4 }, { -24338, 10, -4 }, { -15543, 10, -4 }, { 47559, 10, -4 }, { -17603, 10, -4 }, { -46641, 10, -4 }, { -14792, 10, -4 }, { -37606, 10, -4 }, { 60466, 10, -4 }, { 45669, 10, -4 }, { 7148, 10, -3 }, { 56684, 10, -4 }, { 6959, 10, -3 }, { 3733, 10, -4 }, { 12149, 10, -4 }, { -1535, 10, -4 }, { -87, 10, -3 }, { 15805, 10, -4 }, { 15745, 10, -4 }, { -11613, 10, -4 }, { 27471, 10, -4 }, { 19331, 10, -4 }, { 2554, 10, -3 }, { -1502, 10, -4 }, { 59, 10, -3 }, { -18227, 10, -4 }, { -34873, 10, -4 }, { -4115, 10, -3 }, { -33107, 10, -4 }, { -28876, 10, -4 }, { 37692, 10, -4 }, { 27582, 10, -4 }, { 50945, 10, -4 }, { 40462, 10, -4 }, { 37538, 10, -4 }, { -9562, 10, -4 }, { -25067, 10, -4 }, { -25246, 10, -4 }, { -23414, 10, -4 }, { -49681, 10, -4 }, { -17447, 10, -4 }, { -1331, 10, -3 }, { -16955, 10, -4 }, { -56963, 10, -4 }, { -11968, 10, -4 }, { -40872, 10, -4 }, { -24769, 10, -4 }, { 62109, 10, -4 }, { 35667, 10, -4 }, { 81529, 10, -4 }, { 55216, 10, -4 } }, y { { -17092, 10, -4 }, { 12035, 10, -4 }, { 13238, 10, -4 }, { 5206, 10, -3 }, { 16516, 10, -4 }, { 17724, 10, -4 }, { -14391, 10, -4 }, { 19861, 10, -4 }, { 12929, 10, -4 }, { 12508, 10, -4 }, { 20671, 10, -4 }, { 30289, 10, -4 }, { 20651, 10, -4 }, { -5508, 10, -4 }, { 8555, 10, -4 }, { -12871, 10, -4 }, { 1656, 10, -4 }, { -7012, 10, -4 }, { -26453, 10, -4 }, { -39, 10, -4 }, { -27076, 10, -4 }, { 3818, 10, -3 }, { 30426, 10, -4 }, { 4673, 10, -4 }, { 28184, 10, -4 }, { -11234, 10, -4 }, { -8407, 10, -4 }, { -38292, 10, -4 }, { 5656, 10, -4 }, { -38956, 10, -4 }, { -1144, 10, -4 }, { -50249, 10, -4 }, { -2773, 10, -4 }, { -50553, 10, -4 }, { 4285, 10, -4 }, { 1615, 10, -4 }, { -9291, 10, -4 }, { -3772, 10, -4 }, { -14679, 10, -4 }, { -11921, 10, -4 }, { 30135, 10, -4 }, { 2714, 10, -4 }, { 1798, 10, -4 }, { 14544, 10, -4 }, { 31374, 10, -4 }, { 1873, 10, -3 }, { 34975, 10, -4 }, { 27781, 10, -4 }, { 24264, 10, -4 }, { 10857, 10, -4 }, { -7811, 10, -4 }, { 4138, 10, -4 }, { 35386, 10, -4 }, { 36871, 10, -4 }, { 26899, 10, -4 }, { 4062, 10, -3 }, { 24189, 10, -4 }, { 5255, 10, -4 }, { -2695, 10, -4 }, { 26944, 10, -4 }, { 28588, 10, -4 }, { 38014, 10, -4 }, { -10843, 10, -4 }, { -177, 10, -3 }, { -19089, 10, -4 }, { -38218, 10, -4 }, { -1381, 10, -3 }, { 11198, 10, -4 }, { -39281, 10, -4 }, { -5939, 10, -3 }, { -3852, 10, -4 }, { -59944, 10, -4 }, { 872, 10, -3 }, { 56742, 10, -4 }, { 7832, 10, -4 }, { -11508, 10, -4 }, { -165, 10, -3 }, { -21018, 10, -4 } }, z { { 11234, 10, -4 }, { -9755, 10, -4 }, { 8012, 10, -4 }, { 10577, 10, -4 }, { 17173, 10, -4 }, { -10165, 10, -4 }, { 19048, 10, -4 }, { 10108, 10, -4 }, { -3728, 10, -4 }, { 19272, 10, -4 }, { -13113, 10, -4 }, { 20697, 10, -4 }, { 17399, 10, -4 }, { 9125, 10, -4 }, { 11331, 10, -4 }, { -2592, 10, -4 }, { -19484, 10, -4 }, { -15347, 10, -4 }, { 353, 10, -4 }, { -23369, 10, -4 }, { 1398, 10, -3 }, { 8242, 10, -4 }, { 31079, 10, -4 }, { -15628, 10, -4 }, { -15497, 10, -4 }, { 33198, 10, -4 }, { -19587, 10, -4 }, { -7274, 10, -4 }, { -3541, 10, -3 }, { 20412, 10, -4 }, { -845, 10, -3 }, { -989, 10, -4 }, { -31626, 10, -4 }, { 1265, 10, -3 }, { -39509, 10, -4 }, { -12965, 10, -4 }, { 2713, 10, -4 }, { -632, 10, -3 }, { 936, 10, -3 }, { 4844, 10, -4 }, { 852, 10, -3 }, { -1867, 10, -4 }, { 17826, 10, -4 }, { 29847, 10, -4 }, { -11801, 10, -4 }, { -23682, 10, -4 }, { 25356, 10, -4 }, { 12646, 10, -4 }, { 27658, 10, -4 }, { 1796, 10, -3 }, { -15546, 10, -4 }, { -28314, 10, -4 }, { -391, 10, -4 }, { 5541, 10, -4 }, { 27291, 10, -4 }, { 34773, 10, -4 }, { 39693, 10, -4 }, { -26421, 10, -4 }, { -14856, 10, -4 }, { -12127, 10, -4 }, { -26449, 10, -4 }, { -11736, 10, -4 }, { 36151, 10, -4 }, { 35305, 10, -4 }, { 3878, 10, -3 }, { -17921, 10, -4 }, { -13514, 10, -4 }, { -41742, 10, -4 }, { 31023, 10, -4 }, { -6829, 10, -4 }, { -34825, 10, -4 }, { 17338, 10, -4 }, { -4887, 10, -3 }, { 2436, 10, -4 }, { -21725, 10, -4 }, { 6341, 10, -4 }, { -9848, 10, -4 }, { 18055, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396554100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1239604, 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 { 50836, 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 { "11093857 51 17103344794595959015", "11443803 9 17559960905712575689", "11578080 2 17113267097252517879", "11607047 141 14640547810866687907", "12156800 1 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}, { -409, 10, -2 }, { -537, 10, -2 }, { -135, 10, -2 }, { -184, 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 { 1693996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4322, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 24, 13, 20, 15, 25, 6, 22, 19, 17, 11, 10, 4, 21, 18, 7, 23, 14, 12, 26, 16, 2, 3, 9, 8 } } } } }, 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 -0.19", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.56", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.68", "40 0.19", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "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 { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 35 rings", "6 19 21 28 30 32 34 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }