PC-Compounds ::= { { id { id cid 53383126 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 13, 17, 6, 13, 47, 12, 16, 17, 19, 20, 7, 8, 36, 9, 37, 38, 10, 39, 40, 11, 41, 42, 11, 43, 44, 45, 46, 13, 14, 48, 15, 49, 50, 18, 51, 52, 19, 21, 20, 24, 25, 22, 23, 26, 53, 27, 54, 30, 31, 28, 55, 29, 56, 27, 57, 58, 32, 59, 32, 60, 33, 61, 34, 62, 63, 35, 64, 35, 65, 66 }, order { double, double, 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, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 14, below 48, parity any, 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 }, conformers { { x { { 5, 10, -3 }, { 3719, 10, -4 }, { -16974, 10, -4 }, { -147, 10, -4 }, { -10609, 10, -4 }, { -27527, 10, -4 }, { -34236, 10, -4 }, { -37786, 10, -4 }, { -42895, 10, -4 }, { -46439, 10, -4 }, { -53096, 10, -4 }, { 5301, 10, -4 }, { -3913, 10, -4 }, { 19827, 10, -4 }, { 29259, 10, -4 }, { -4486, 10, -4 }, { -622, 10, -4 }, { 4328, 10, -3 }, { -9453, 10, -4 }, { -6845, 10, -4 }, { -3832, 10, -4 }, { -13655, 10, -4 }, { -8659, 10, -4 }, { 47088, 10, -4 }, { 52437, 10, -4 }, { -8049, 10, -4 }, { -12951, 10, -4 }, { 60055, 10, -4 }, { 65404, 10, -4 }, { -16568, 10, -4 }, { -2445, 10, -4 }, { 69212, 10, -4 }, { -18261, 10, -4 }, { -4138, 10, -4 }, { -12047, 10, -4 }, { -22881, 10, -4 }, { -40567, 10, -4 }, { -26712, 10, -4 }, { -32729, 10, -4 }, { -44318, 10, -4 }, { -36512, 10, -4 }, { -48098, 10, -4 }, { -54139, 10, -4 }, { -40359, 10, -4 }, { -6041, 10, -3 }, { -58646, 10, -4 }, { -19358, 10, -4 }, { 5494, 10, -4 }, { 20489, 10, -4 }, { 23512, 10, -4 }, { 29372, 10, -4 }, { 25725, 10, -4 }, { -183, 10, -4 }, { -17553, 10, -4 }, { 40032, 10, -4 }, { 49582, 10, -4 }, { -7496, 10, -4 }, { -16241, 10, -4 }, { 63018, 10, -4 }, { 72534, 10, -4 }, { -21514, 10, -4 }, { 3772, 10, -4 }, { 79308, 10, -4 }, { -24429, 10, -4 }, { 707, 10, -4 }, { -13366, 10, -4 } }, y { { 20547, 10, -4 }, { -9825, 10, -4 }, { 22221, 10, -4 }, { 5355, 10, -4 }, { -16658, 10, -4 }, { 25762, 10, -4 }, { 13247, 10, -4 }, { 35006, 10, -4 }, { 5989, 10, -4 }, { 27712, 10, -4 }, { 15364, 10, -4 }, { 16727, 10, -4 }, { 19884, 10, -4 }, { 14398, 10, -4 }, { 1074, 10, -3 }, { 7059, 10, -4 }, { -7138, 10, -4 }, { 8165, 10, -4 }, { -4098, 10, -4 }, { -18326, 10, -4 }, { 19418, 10, -4 }, { -2783, 10, -4 }, { -31672, 10, -4 }, { -4706, 10, -4 }, { 18658, 10, -4 }, { 20613, 10, -4 }, { 9508, 10, -4 }, { -7085, 10, -4 }, { 1628, 10, -3 }, { -33077, 10, -4 }, { -42835, 10, -4 }, { 3408, 10, -4 }, { -45647, 10, -4 }, { -55403, 10, -4 }, { -56809, 10, -4 }, { 31244, 10, -4 }, { 16184, 10, -4 }, { 6305, 10, -4 }, { 43444, 10, -4 }, { 3923, 10, -3 }, { 1656, 10, -4 }, { -2364, 10, -4 }, { 34538, 10, -4 }, { 24774, 10, -4 }, { 18479, 10, -4 }, { 10017, 10, -4 }, { 20941, 10, -4 }, { 25976, 10, -4 }, { 6773, 10, -4 }, { 23572, 10, -4 }, { 18802, 10, -4 }, { 1809, 10, -4 }, { 28589, 10, -4 }, { -11403, 10, -4 }, { -12956, 10, -4 }, { 28731, 10, -4 }, { 30224, 10, -4 }, { 10409, 10, -4 }, { -17106, 10, -4 }, { 24451, 10, -4 }, { -24471, 10, -4 }, { -41872, 10, -4 }, { 1558, 10, -4 }, { -46743, 10, -4 }, { -64094, 10, -4 }, { -66596, 10, -4 } }, z { { -26114, 10, -4 }, { -12699, 10, -4 }, { -10435, 10, -4 }, { 4575, 10, -4 }, { 18804, 10, -4 }, { -19664, 10, -4 }, { -25424, 10, -4 }, { -13021, 10, -4 }, { -15128, 10, -4 }, { -2744, 10, -4 }, { -8738, 10, -4 }, { -2753, 10, -4 }, { -14495, 10, -4 }, { -707, 10, -3 }, { 4473, 10, -4 }, { 18006, 10, -4 }, { -156, 10, -3 }, { -458, 10, -4 }, { 24835, 10, -4 }, { 6531, 10, -4 }, { 24644, 10, -4 }, { 38149, 10, -4 }, { 37, 10, -3 }, { -4253, 10, -4 }, { -1224, 10, -4 }, { 37897, 10, -4 }, { 44664, 10, -4 }, { -8812, 10, -4 }, { -5783, 10, -4 }, { -11034, 10, -4 }, { 5966, 10, -4 }, { -9577, 10, -4 }, { -16842, 10, -4 }, { 159, 10, -4 }, { -11245, 10, -4 }, { -27956, 10, -4 }, { -33895, 10, -4 }, { -29356, 10, -4 }, { -8174, 10, -4 }, { -20762, 10, -4 }, { -7328, 10, -4 }, { -19951, 10, -4 }, { 103, 10, -3 }, { 5894, 10, -4 }, { -16298, 10, -4 }, { -948, 10, -4 }, { -653, 10, -4 }, { 2969, 10, -4 }, { -14918, 10, -4 }, { -11884, 10, -4 }, { 11916, 10, -4 }, { 9763, 10, -4 }, { 2022, 10, -3 }, { 43518, 10, -4 }, { -3723, 10, -4 }, { 1687, 10, -4 }, { 42928, 10, -4 }, { 54972, 10, -4 }, { -11773, 10, -4 }, { -6384, 10, -4 }, { -15465, 10, -4 }, { 1483, 10, -3 }, { -13129, 10, -4 }, { -25715, 10, -4 }, { 4511, 10, -4 }, { -15765, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FD600000002" }, { 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 { 963698, 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 { 45703, 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 { "10119406 146 17241612707009975922", "11093857 51 17689386626561812967", "11421498 54 17202194115363399469", "11488393 25 17757545257714283467", "11552529 35 18058749017061127650", "11578080 2 15150603222886970471", "12058002 1 17702410440229219588", "14674994 50 18340213002238271030", "14713325 29 18186524332349943947", "15274700 242 17023446634774478448", "15297060 5 18341886434083950831", "15444296 8 16881079708097699891", "15775530 1 17626355159329733841", "15815584 197 16300359237643430621", "16114785 44 17823140184508322152", "17980427 26 17338752290911489496", "20587220 17 17693407463787355977", "20602899 9 18341611482234147584", "229495 10 16909736442850925284", "3383291 50 18337101286022449948", "376196 1 17534051974470040988", "484985 159 18200887244354009666", "550186 7 17749114383083555123", "6669772 16 17023746689104517232" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6936, 10, -1 }, { 1032, 10, -2 }, { 639, 10, -2 }, { 358, 10, -2 }, { 2107, 10, -2 }, { 1346, 10, -2 }, { -507, 10, -2 }, { -873, 10, -2 }, { 722, 10, -2 }, { -636, 10, -2 }, { 25, 10, -1 }, { -356, 10, -2 }, { -237, 10, -2 }, { 69, 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 { 1503364, 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 { 3737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 113, 31, 29, 81, 105, 67, 92, 159, 147, 59, 90, 169, 40, 137, 42, 65, 131, 72, 140, 34, 174, 6, 132, 10, 107, 128, 94, 133, 71, 82, 86, 95, 161, 98, 3, 106, 166, 117, 146, 156, 123, 103, 118, 61, 41, 102, 111, 26, 108, 139, 120, 173, 36, 158, 121, 96, 154, 73, 87, 155, 21, 22, 84, 74, 56, 37, 80, 89, 144, 88, 114, 119, 104, 53, 151, 68, 46, 162, 75, 148, 12, 44, 143, 1, 23, 51, 20, 175, 93, 27, 112, 152, 83, 167, 164, 62, 77, 136, 70, 97, 48, 153, 32, 43, 64, 13, 109, 58, 172, 124, 170, 66, 38, 11, 28, 129, 115, 76, 17, 125, 171, 116, 99, 126, 50, 49, 165, 63, 168, 135, 145, 101, 30, 100, 141, 52, 19, 47, 35, 142, 5, 24, 39, 45, 160, 16, 4, 163, 9, 18, 79, 134, 78, 150, 33, 69, 60, 127, 7, 138, 122, 55, 25, 57, 91, 85, 149, 110, 130, 54, 157, 15, 8, 14 } } } } }, 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 { "44", "1 -0.57", "12 0.36", "13 0.57", "15 0.14", "16 0.12", "17 0.63", "18 -0.14", "19 0.18", "2 -0.57", "20 0.36", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.73", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.48", "47 0.37", "5 -0.63", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.3", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15" } }, { 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 { 92, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "6 16 19 21 22 26 27 rings", "6 18 24 25 28 29 32 rings", "6 23 30 31 33 34 35 rings", "6 4 5 16 17 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }