PC-Compounds ::= { { id { id cid 69037600 }, 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 }, element { cl, s, o, o, o, o, n, n, n, 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, 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, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 23, 23, 25, 26, 26, 27, 27, 27, 29, 30, 31, 31, 32, 33, 33, 33, 34, 35, 35, 36, 37, 38, 38, 39, 39 }, aid2 { 40, 37, 40, 24, 28, 24, 25, 12, 36, 16, 17, 18, 13, 24, 51, 22, 23, 25, 11, 29, 33, 28, 34, 14, 15, 41, 16, 42, 43, 17, 44, 45, 46, 47, 48, 49, 19, 20, 50, 52, 53, 54, 55, 56, 57, 22, 23, 58, 59, 60, 61, 62, 63, 26, 30, 31, 28, 29, 30, 32, 64, 32, 65, 66, 34, 67, 68, 35, 36, 69, 37, 38, 39, 70, 40, 71 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, 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 }, conformers { { x { { -85001, 10, -4 }, { -72791, 10, -4 }, { 1545, 10, -3 }, { 12591, 10, -4 }, { 12077, 10, -4 }, { -58179, 10, -4 }, { 65329, 10, -4 }, { 30196, 10, -4 }, { 14233, 10, -4 }, { -15508, 10, -4 }, { -6443, 10, -4 }, { -50266, 10, -4 }, { 36389, 10, -4 }, { 46554, 10, -4 }, { 43128, 10, -4 }, { 593, 10, -2 }, { 55986, 10, -4 }, { 77755, 10, -4 }, { 88937, 10, -4 }, { 75872, 10, -4 }, { 15421, 10, -4 }, { 20123, 10, -4 }, { 1321, 10, -3 }, { 18825, 10, -4 }, { 1015, 10, -3 }, { 2743, 10, -4 }, { 1652, 10, -4 }, { 3984, 10, -4 }, { -11272, 10, -4 }, { 8871, 10, -4 }, { -10251, 10, -4 }, { -17566, 10, -4 }, { -28386, 10, -4 }, { -39372, 10, -4 }, { -39847, 10, -4 }, { -51868, 10, -4 }, { -57493, 10, -4 }, { -51992, 10, -4 }, { -60448, 10, -4 }, { -72091, 10, -4 }, { 2843, 10, -3 }, { 4924, 10, -3 }, { 4214, 10, -3 }, { 3624, 10, -3 }, { 45566, 10, -4 }, { 56379, 10, -4 }, { 66146, 10, -4 }, { 60606, 10, -4 }, { 53433, 10, -4 }, { 80755, 10, -4 }, { 34612, 10, -4 }, { 98524, 10, -4 }, { 89897, 10, -4 }, { 87503, 10, -4 }, { 84621, 10, -4 }, { 67222, 10, -4 }, { 75429, 10, -4 }, { 22922, 10, -4 }, { 6221, 10, -4 }, { 30957, 10, -4 }, { 1543, 10, -3 }, { 3467, 10, -4 }, { 21243, 10, -4 }, { 19038, 10, -4 }, { -14898, 10, -4 }, { -27651, 10, -4 }, { -30699, 10, -4 }, { -27473, 10, -4 }, { -32458, 10, -4 }, { -42382, 10, -4 }, { -58052, 10, -4 } }, y { { 30662, 10, -4 }, { 13813, 10, -4 }, { 7695, 10, -4 }, { 6731, 10, -4 }, { -5596, 10, -3 }, { -1711, 10, -4 }, { 25934, 10, -4 }, { 18359, 10, -4 }, { -41234, 10, -4 }, { -5209, 10, -4 }, { 468, 10, -3 }, { -7644, 10, -4 }, { 23112, 10, -4 }, { 12993, 10, -4 }, { 36681, 10, -4 }, { 12587, 10, -4 }, { 35483, 10, -4 }, { 25293, 10, -4 }, { 19893, 10, -4 }, { 1657, 10, -3 }, { -38153, 10, -4 }, { -49177, 10, -4 }, { -29152, 10, -4 }, { 10561, 10, -4 }, { -44906, 10, -4 }, { -34845, 10, -4 }, { -13188, 10, -4 }, { -212, 10, -4 }, { -16219, 10, -4 }, { -22628, 10, -4 }, { -37631, 10, -4 }, { -28335, 10, -4 }, { -3414, 10, -4 }, { 51, 10, -4 }, { 10881, 10, -4 }, { 9312, 10, -4 }, { 17506, 10, -4 }, { 28844, 10, -4 }, { 34577, 10, -4 }, { 27401, 10, -4 }, { 24307, 10, -4 }, { 15723, 10, -4 }, { 2961, 10, -4 }, { 43623, 10, -4 }, { 41066, 10, -4 }, { 8319, 10, -4 }, { 5534, 10, -4 }, { 45428, 10, -4 }, { 32799, 10, -4 }, { 35383, 10, -4 }, { 20456, 10, -4 }, { 20494, 10, -4 }, { 2581, 10, -3 }, { 9421, 10, -4 }, { 17813, 10, -4 }, { 19361, 10, -4 }, { 5848, 10, -4 }, { -34616, 10, -4 }, { -40611, 10, -4 }, { -50211, 10, -4 }, { -58932, 10, -4 }, { -24227, 10, -4 }, { -22023, 10, -4 }, { -20506, 10, -4 }, { -47156, 10, -4 }, { -30546, 10, -4 }, { -12633, 10, -4 }, { 4587, 10, -4 }, { 18625, 10, -4 }, { 32992, 10, -4 }, { 43519, 10, -4 } }, z { { 32688, 10, -4 }, { 11504, 10, -4 }, { -16832, 10, -4 }, { 6234, 10, -4 }, { 349, 10, -4 }, { -10149, 10, -4 }, { 4454, 10, -4 }, { -341, 10, -3 }, { 17907, 10, -4 }, { -24119, 10, -4 }, { -24826, 10, -4 }, { -1991, 10, -3 }, { 8758, 10, -4 }, { 14097, 10, -4 }, { 6586, 10, -4 }, { 5607, 10, -4 }, { -1656, 10, -4 }, { -3236, 10, -4 }, { 5625, 10, -4 }, { -15615, 10, -4 }, { 38092, 10, -4 }, { 28535, 10, -4 }, { 25873, 10, -4 }, { -3623, 10, -4 }, { 5353, 10, -4 }, { -2492, 10, -4 }, { -13038, 10, -4 }, { -18078, 10, -4 }, { -17174, 10, -4 }, { -5548, 10, -4 }, { -6771, 10, -4 }, { -14238, 10, -4 }, { -30417, 10, -4 }, { -20678, 10, -4 }, { -1173, 10, -3 }, { -5354, 10, -4 }, { 4758, 10, -4 }, { 1032, 10, -3 }, { 20252, 10, -4 }, { 21902, 10, -4 }, { 16212, 10, -4 }, { 24388, 10, -4 }, { 14548, 10, -4 }, { 1621, 10, -4 }, { 16353, 10, -4 }, { -4057, 10, -4 }, { 10438, 10, -4 }, { -2018, 10, -4 }, { -11967, 10, -4 }, { -6348, 10, -4 }, { -1231, 10, -3 }, { 346, 10, -4 }, { 14799, 10, -4 }, { 8463, 10, -4 }, { -22128, 10, -4 }, { -21702, 10, -4 }, { -13394, 10, -4 }, { 4522, 10, -3 }, { 43517, 10, -4 }, { 27483, 10, -4 }, { 29998, 10, -4 }, { 25511, 10, -4 }, { 23814, 10, -4 }, { -237, 10, -3 }, { -431, 10, -3 }, { -17545, 10, -4 }, { -35884, 10, -4 }, { -37864, 10, -4 }, { -10245, 10, -4 }, { 7541, 10, -4 }, { 25868, 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 "041D6E2000000001" }, { 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 { 723777, 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 { 6099, 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 { "10010297 198 18264477391318416757", "10674148 151 18201150040998309800", "10985338 8 17202486589540476141", "11497681 19 12107786328675660788", "1200032 147 17560531612207887801", "12047536 79 17898286109799910861", "12988421 55 18410282636530705205", "13726171 33 17346048792693763273", "14017579 3 18051977214808464536", "14395042 70 18269282252799473131", "14444916 359 18260260863817077230", "14705955 166 17836920466480531817", "14856354 85 15647601376486644708", "15347590 135 18339087120392662195", "16989713 51 7925094563066235376", "19304152 47 18409735045787035205", "20642791 268 17912905220228348175", "21772528 278 18261114127072713160", "21796203 349 17973994055780915874", "23523788 1 16443355234687815129", "4112364 45 18128540354494257481", "44426695 248 17677349323436778771", "508180 173 16988280997048206816", "563151 40 18115579487161061810", "6698420 124 18339078311066565200", "6703917 75 18265621050909305924", "9896288 288 18266180715545931675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 77554, 10, -2 }, { 2138, 10, -2 }, { 723, 10, -2 }, { 333, 10, -2 }, { 85, 10, -2 }, { 888, 10, -2 }, { 143, 10, -2 }, { -3836, 10, -2 }, { 1001, 10, -2 }, { -505, 10, -2 }, { 594, 10, -2 }, { 37, 10, -1 }, { 225, 10, -2 }, { -7, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1661222, 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 { 4346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 60, 35, 58, 168, 8, 87, 120, 79, 81, 103, 146, 55, 158, 111, 170, 27, 108, 163, 173, 164, 124, 70, 78, 147, 26, 62, 37, 121, 84, 129, 131, 100, 152, 155, 99, 48, 126, 36, 63, 34, 143, 166, 95, 159, 59, 75, 142, 165, 157, 41, 15, 114, 151, 160, 44, 97, 90, 138, 89, 144, 96, 122, 175, 167, 171, 156, 177, 178, 74, 137, 109, 67, 118, 130, 127, 107, 128, 139, 40, 9, 85, 176, 13, 39, 133, 174, 92, 106, 51, 98, 105, 66, 18, 28, 72, 161, 115, 162, 54, 53, 117, 31, 73, 46, 110, 49, 113, 134, 77, 136, 101, 88, 86, 17, 61, 91, 125, 94, 172, 150, 140, 112, 82, 57, 149, 24, 33, 116, 102, 25, 65, 30, 169, 104, 21, 38, 52, 14, 22, 76, 80, 132, 12, 20, 83, 45, 23, 42, 148, 6, 47, 135, 119, 43, 154, 123, 50, 64, 32, 93, 29, 19, 153, 10, 68, 3, 145, 2, 11, 4, 7, 16, 56, 141, 5, 71, 69 } } } } }, 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 { "41", "1 -0.12", "10 0.31", "11 -0.71", "12 -0.41", "13 0.3", "16 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rings", "6 26 27 29 30 31 32 rings", "6 7 13 14 15 16 17 rings" } } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }