PC-Compounds ::= { { id { id cid 56832485 }, 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 }, element { cl, o, o, 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, 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, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 22, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 32, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38 }, aid2 { 39, 16, 25, 21, 23, 27, 73, 33, 18, 20, 23, 21, 26, 61, 19, 32, 33, 12, 13, 21, 40, 16, 18, 22, 41, 14, 42, 43, 15, 44, 45, 17, 47, 48, 17, 49, 50, 19, 46, 51, 52, 53, 54, 55, 56, 27, 28, 57, 58, 59, 60, 24, 25, 29, 30, 29, 31, 62, 63, 64, 65, 66, 67, 31, 68, 69, 70, 71, 72, 34, 35, 36, 37, 74, 38, 75, 39, 76, 39, 77 }, order { single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 16, top 18, bottom 22, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 19, bottom 11, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 27, bottom 28, below 57, 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 }, conformers { { x { { -4987, 10, -4 }, { 21032, 10, -4 }, { -43811, 10, -4 }, { 13183, 10, -4 }, { 55897, 10, -4 }, { 3194, 10, -3 }, { 24002, 10, -4 }, { -3274, 10, -3 }, { 27235, 10, -4 }, { -56743, 10, -4 }, { 32836, 10, -4 }, { -61289, 10, -4 }, { -67386, 10, -4 }, { -67295, 10, -4 }, { -73493, 10, -4 }, { 25422, 10, -4 }, { -7839, 10, -3 }, { 24027, 10, -4 }, { 34433, 10, -4 }, { 34788, 10, -4 }, { -43837, 10, -4 }, { 37461, 10, -4 }, { 14118, 10, -4 }, { 4026, 10, -4 }, { 7756, 10, -4 }, { -19224, 10, -4 }, { 42834, 10, -4 }, { 29089, 10, -4 }, { -9497, 10, -4 }, { -1983, 10, -4 }, { -15477, 10, -4 }, { 20482, 10, -4 }, { 26645, 10, -4 }, { 1887, 10, -3 }, { 22376, 10, -4 }, { 7982, 10, -4 }, { 14999, 10, -4 }, { 605, 10, -4 }, { 4113, 10, -4 }, { -54885, 10, -4 }, { 41763, 10, -4 }, { -68882, 10, -4 }, { -52983, 10, -4 }, { -63266, 10, -4 }, { -75447, 10, -4 }, { 16951, 10, -4 }, { -59452, 10, -4 }, { -71284, 10, -4 }, { -81943, 10, -4 }, { -66372, 10, -4 }, { -86813, 10, -4 }, { -82147, 10, -4 }, { 13752, 10, -4 }, { 27492, 10, -4 }, { 38731, 10, -4 }, { 42759, 10, -4 }, { 41483, 10, -4 }, { 29025, 10, -4 }, { 4222, 10, -3 }, { 44868, 10, -4 }, { -34609, 10, -4 }, { 44004, 10, -4 }, { 38235, 10, -4 }, { 23515, 10, -4 }, { 37215, 10, -4 }, { 22429, 10, -4 }, { -12432, 10, -4 }, { 752, 10, -4 }, { -22448, 10, -4 }, { 17563, 10, -4 }, { 11378, 10, -4 }, { 27501, 10, -4 }, { 60744, 10, -4 }, { 30988, 10, -4 }, { 5141, 10, -4 }, { 17883, 10, -4 }, { -7856, 10, -4 } }, y { { 7602, 10, -3 }, { -3611, 10, -4 }, { 3569, 10, -4 }, { -34341, 10, -4 }, { -41373, 10, -4 }, { 21089, 10, -4 }, { -33028, 10, -4 }, { -16276, 10, -4 }, { 20952, 10, -4 }, { -15187, 10, -4 }, { -16491, 10, -4 }, { -22943, 10, -4 }, { -5466, 10, -4 }, { -13973, 10, -4 }, { 3223, 10, -4 }, { -3297, 10, -4 }, { -512, 10, -3 }, { -28914, 10, -4 }, { 8991, 10, -4 }, { -41947, 10, -4 }, { -8055, 10, -4 }, { -16714, 10, -4 }, { -29636, 10, -4 }, { -19556, 10, -4 }, { -6837, 10, -4 }, { -13145, 10, -4 }, { -35729, 10, -4 }, { -5548, 10, -3 }, { -22706, 10, -4 }, { 279, 10, -3 }, { -426, 10, -4 }, { 27722, 10, -4 }, { 26019, 10, -4 }, { 38322, 10, -4 }, { 50065, 10, -4 }, { 38237, 10, -4 }, { 61722, 10, -4 }, { 49893, 10, -4 }, { 61636, 10, -4 }, { -22411, 10, -4 }, { -17202, 10, -4 }, { -30261, 10, -4 }, { -28675, 10, -4 }, { 987, 10, -4 }, { -11284, 10, -4 }, { -2135, 10, -4 }, { -7708, 10, -4 }, { -20192, 10, -4 }, { 8825, 10, -4 }, { 10746, 10, -4 }, { -1138, 10, -3 }, { 1489, 10, -4 }, { -27095, 10, -4 }, { -3753, 10, -3 }, { 10066, 10, -4 }, { 808, 10, -3 }, { -43554, 10, -4 }, { -15307, 10, -4 }, { -26279, 10, -4 }, { -8928, 10, -4 }, { -25765, 10, -4 }, { -24935, 10, -4 }, { -37358, 10, -4 }, { -55308, 10, -4 }, { -62715, 10, -4 }, { -59406, 10, -4 }, { -32572, 10, -4 }, { 12751, 10, -4 }, { 7486, 10, -4 }, { 2029, 10, -3 }, { 32862, 10, -4 }, { 34736, 10, -4 }, { -37116, 10, -4 }, { 50415, 10, -4 }, { 2915, 10, -3 }, { 70814, 10, -4 }, { 49677, 10, -4 } }, z { { 10079, 10, -4 }, { -168, 10, -4 }, { -97, 10, -3 }, { 20257, 10, -4 }, { 1528, 10, -3 }, { 11195, 10, -4 }, { -397, 10, -4 }, { 5309, 10, -4 }, { -11972, 10, -4 }, { 5766, 10, -4 }, { -17236, 10, -4 }, { -6614, 10, -4 }, { 109, 10, -2 }, { -17426, 10, -4 }, { -91, 10, -4 }, { -13873, 10, -4 }, { -11869, 10, -4 }, { -14541, 10, -4 }, { -15108, 10, -4 }, { 3705, 10, -4 }, { 2946, 10, -4 }, { -31852, 10, -4 }, { 892, 10, -3 }, { 5154, 10, -4 }, { 745, 10, -4 }, { 3802, 10, -4 }, { 15098, 10, -4 }, { 7757, 10, -4 }, { 6761, 10, -4 }, { -1999, 10, -4 }, { -555, 10, -4 }, { -23134, 10, -4 }, { 1242, 10, -4 }, { 3423, 10, -4 }, { -3239, 10, -4 }, { 12142, 10, -4 }, { -118, 10, -3 }, { 14203, 10, -4 }, { 7542, 10, -4 }, { 13833, 10, -4 }, { -10884, 10, -4 }, { -3563, 10, -4 }, { -10906, 10, -4 }, { 18755, 10, -4 }, { 15561, 10, -4 }, { -20796, 10, -4 }, { -21841, 10, -4 }, { -25522, 10, -4 }, { 409, 10, -3 }, { -362, 10, -3 }, { -8673, 10, -4 }, { -19762, 10, -4 }, { -17887, 10, -4 }, { -20382, 10, -4 }, { -25111, 10, -4 }, { -8023, 10, -4 }, { -4841, 10, -4 }, { -38693, 10, -4 }, { -3428, 10, -3 }, { -33873, 10, -4 }, { 8482, 10, -4 }, { 13618, 10, -4 }, { 24896, 10, -4 }, { 17159, 10, -4 }, { 9077, 10, -4 }, { -9, 10, -4 }, { 10277, 10, -4 }, { -5287, 10, -4 }, { -2939, 10, -4 }, { -30625, 10, -4 }, { -20001, 10, -4 }, { -27727, 10, -4 }, { 22556, 10, -4 }, { -9858, 10, -4 }, { 17386, 10, -4 }, { -6393, 10, -4 }, { 21024, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036331E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1237589, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5075, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 18198915901399536849", "11062273 19 18410016554743481262", "11093857 51 17753065065622442717", "11331351 85 18124029027593233775", "13835254 42 18122339069847867354", "14068700 686 17690849278064907131", "14150022 121 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}, { -158, 10, -1 }, { -533, 10, -2 }, { -178, 10, -2 }, { -89, 10, -2 }, { -165, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1602441, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 63, 89, 33, 73, 23, 29, 94, 14, 74, 7, 51, 68, 79, 62, 15, 69, 58, 13, 37, 18, 65, 45, 53, 43, 44, 57, 87, 30, 42, 80, 52, 46, 39, 88, 27, 67, 56, 70, 17, 6, 31, 82, 40, 2, 38, 20, 91, 47, 72, 60, 61, 90, 48, 32, 76, 78, 77, 11, 25, 9, 24, 49, 55, 71, 19, 64, 83, 36, 12, 41, 22, 10, 59, 86, 21, 50, 84, 75, 54, 66, 34, 16, 85, 95, 92, 5, 4, 35, 3, 81, 8, 26, 28, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 -0.18", "10 0.06", "16 0.28", "18 0.3", "19 0.3", "2 -0.36", "20 0.3", "21 0.57", "23 0.54", "24 0.09", "25 0.08", "26 0.12", "27 0.28", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.3", "33 0.54", "34 0.09", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.18", "4 -0.57", "5 -0.68", "6 -0.57", "61 0.37", "67 0.15", "68 0.15", "69 0.15", "7 -0.66", "73 0.4", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "8 -0.55", "9 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 donor", "6 10 12 13 14 15 17 rings", "6 24 25 26 29 30 31 rings", "6 34 35 36 37 38 39 rings" } } }, count { heavy-atom 39, 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 3 } } }