PC-Compounds ::= { { id { id cid 60191443 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 13, 48, 14, 18, 33, 36, 8, 10, 14, 11, 15, 18, 18, 29, 60, 9, 11, 37, 10, 12, 38, 13, 39, 40, 41, 16, 17, 42, 43, 15, 44, 45, 19, 46, 20, 47, 22, 49, 22, 50, 23, 24, 27, 51, 28, 25, 52, 53, 26, 54, 55, 26, 56, 57, 58, 59, 30, 61, 62, 30, 31, 32, 33, 63, 34, 64, 35, 35, 65, 66, 67, 68, 69 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 9, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 9, below 39, parity counterclockwise, 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 }, conformers { { x { { -3277, 10, -4 }, { 24016, 10, -4 }, { 35571, 10, -4 }, { 96252, 10, -4 }, { 10105, 10, -4 }, { 30386, 10, -4 }, { 51326, 10, -4 }, { 6974, 10, -4 }, { -6223, 10, -4 }, { -3475, 10, -4 }, { 17602, 10, -4 }, { -1947, 10, -3 }, { -10203, 10, -4 }, { 22264, 10, -4 }, { 3394, 10, -3 }, { -31574, 10, -4 }, { -19335, 10, -4 }, { 38937, 10, -4 }, { -43543, 10, -4 }, { -31304, 10, -4 }, { -87983, 10, -4 }, { -43408, 10, -4 }, { -92107, 10, -4 }, { -10143, 10, -3 }, { -104479, 10, -4 }, { -110548, 10, -4 }, { -78579, 10, -4 }, { -5567, 10, -3 }, { 61971, 10, -4 }, { -65982, 10, -4 }, { 74016, 10, -4 }, { 604, 10, -2 }, { 84492, 10, -4 }, { 70877, 10, -4 }, { 82922, 10, -4 }, { 106539, 10, -4 }, { 6169, 10, -4 }, { -5104, 10, -4 }, { -4276, 10, -4 }, { 18165, 10, -4 }, { 15759, 10, -4 }, { -20581, 10, -4 }, { -10117, 10, -4 }, { 39163, 10, -4 }, { 40623, 10, -4 }, { -31772, 10, -4 }, { -1011, 10, -3 }, { -7894, 10, -4 }, { -52898, 10, -4 }, { -31036, 10, -4 }, { -83245, 10, -4 }, { -9476, 10, -3 }, { -84268, 10, -4 }, { -10079, 10, -3 }, { -105335, 10, -4 }, { -101671, 10, -4 }, { -111564, 10, -4 }, { -120819, 10, -4 }, { -110825, 10, -4 }, { 5356, 10, -3 }, { -76469, 10, -4 }, { -83298, 10, -4 }, { 75315, 10, -4 }, { 51389, 10, -4 }, { 69646, 10, -4 }, { 90635, 10, -4 }, { 109801, 10, -4 }, { 103558, 10, -4 }, { 115167, 10, -4 } }, y { { -38158, 10, -4 }, { -42408, 10, -4 }, { 13688, 10, -4 }, { 1051, 10, -3 }, { -24712, 10, -4 }, { -8377, 10, -4 }, { 61, 10, -3 }, { -11482, 10, -4 }, { -17777, 10, -4 }, { -29602, 10, -4 }, { -7496, 10, -4 }, { -9944, 10, -4 }, { -29354, 10, -4 }, { -30752, 10, -4 }, { -21473, 10, -4 }, { -16176, 10, -4 }, { 3354, 10, -4 }, { 2931, 10, -4 }, { -911, 10, -3 }, { 10419, 10, -4 }, { 1821, 10, -3 }, { 4188, 10, -4 }, { 4153, 10, -4 }, { 253, 10, -2 }, { 1243, 10, -4 }, { 14853, 10, -4 }, { 2493, 10, -3 }, { 11425, 10, -4 }, { 9813, 10, -4 }, { 17497, 10, -4 }, { 558, 10, -3 }, { 23103, 10, -4 }, { 14636, 10, -4 }, { 32157, 10, -4 }, { 27925, 10, -4 }, { 20296, 10, -4 }, { -4475, 10, -4 }, { -21123, 10, -4 }, { -39372, 10, -4 }, { -14311, 10, -4 }, { 2585, 10, -4 }, { -32749, 10, -4 }, { -1939, 10, -3 }, { -19943, 10, -4 }, { -26485, 10, -4 }, { -26531, 10, -4 }, { 8582, 10, -4 }, { -37877, 10, -4 }, { -14107, 10, -4 }, { 20791, 10, -4 }, { 1769, 10, -3 }, { 3887, 10, -4 }, { -3292, 10, -4 }, { 34403, 10, -4 }, { 28085, 10, -4 }, { -4001, 10, -4 }, { -5136, 10, -4 }, { 1578, 10, -3 }, { 16137, 10, -4 }, { -879, 10, -3 }, { 35158, 10, -4 }, { 25763, 10, -4 }, { -4763, 10, -4 }, { 27254, 10, -4 }, { 42516, 10, -4 }, { 35483, 10, -4 }, { 2414, 10, -3 }, { 28309, 10, -4 }, { 15285, 10, -4 } }, z { { 21732, 10, -4 }, { 4526, 10, -4 }, { -12728, 10, -4 }, { 12754, 10, -4 }, { -74, 10, -4 }, { -7863, 10, -4 }, { -17, 10, -2 }, { -5093, 10, -4 }, { -10047, 10, -4 }, { -539, 10, -4 }, { -15072, 10, -4 }, { -8755, 10, -4 }, { 12961, 10, -4 }, { 1056, 10, -4 }, { -2018, 10, -4 }, { -11793, 10, -4 }, { -4544, 10, -4 }, { -7728, 10, -4 }, { -1062, 10, -3 }, { -3372, 10, -4 }, { 6929, 10, -4 }, { -6411, 10, -4 }, { 2676, 10, -4 }, { 8201, 10, -4 }, { 11107, 10, -4 }, { 14562, 10, -4 }, { -2922, 10, -4 }, { -5204, 10, -4 }, { -12, 10, -4 }, { -4173, 10, -4 }, { 5605, 10, -4 }, { -3953, 10, -4 }, { 7281, 10, -4 }, { -2276, 10, -4 }, { 3342, 10, -4 }, { 14167, 10, -4 }, { 3313, 10, -4 }, { -20516, 10, -4 }, { -5458, 10, -4 }, { -23641, 10, -4 }, { -18885, 10, -4 }, { 12212, 10, -4 }, { 17509, 10, -4 }, { 7475, 10, -4 }, { -9097, 10, -4 }, { -15082, 10, -4 }, { -2261, 10, -4 }, { 30286, 10, -4 }, { -13021, 10, -4 }, { -113, 10, -4 }, { 16836, 10, -4 }, { -7967, 10, -4 }, { 4381, 10, -4 }, { 14242, 10, -4 }, { -1665, 10, -4 }, { 20314, 10, -4 }, { 5729, 10, -4 }, { 10891, 10, -4 }, { 25444, 10, -4 }, { 1363, 10, -4 }, { 418, 10, -4 }, { -12788, 10, -4 }, { 8703, 10, -4 }, { -8218, 10, -4 }, { -5309, 10, -4 }, { 4362, 10, -4 }, { 4443, 10, -4 }, { 21014, 10, -4 }, { 18678, 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 "039672D300000001" }, { 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 { 1058484, 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 { 56129, 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 { "10049733 35 10519988175225461259", "10055352 69 18131069377214042433", "10930396 42 17240482512273578205", "11135609 201 18411703167109711883", "11409948 8 18334585664132872393", "11478447 183 11600007660684952312", "11966995 178 18339649945448965142", "12098696 120 18411419492545789021", "12592606 108 8502657004534680685", "13008946 119 18412539933433297043", "13008946 335 18040436590201797042", "131240 88 18411420604852706305", "13530399 1 17774449266441862241", "13740195 50 18335986441698706257", "13947947 74 18131346431794381648", "14394314 77 18409443704515890116", "14617042 71 18343305851607908945", "14849402 71 18343586231874419921", "15152005 77 11530750514142056305", "15347590 135 18040434357209095089", "15840311 113 18339648849599107230", "19302320 297 18260267473603505948", "19315958 150 18343303643292514764", "20105231 36 12685079356143230488", "20156587 128 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release "2019.06.18" }, value fval { 1504899, 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 { 3849, 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, 53, 81, 40, 103, 67, 13, 52, 43, 79, 93, 27, 51, 83, 20, 108, 96, 47, 99, 12, 113, 91, 19, 89, 65, 38, 114, 28, 42, 46, 97, 94, 60, 45, 104, 82, 39, 77, 87, 102, 58, 55, 17, 56, 75, 84, 34, 64, 107, 66, 54, 37, 15, 112, 78, 11, 23, 88, 22, 106, 4, 110, 69, 25, 73, 105, 76, 68, 90, 29, 18, 115, 92, 14, 41, 100, 32, 85, 6, 49, 30, 7, 98, 72, 57, 59, 80, 8, 111, 10, 109, 48, 61, 95, 21, 24, 44, 101, 16, 35, 50, 36, 63, 70, 33, 9, 31, 74, 71, 26, 5, 62, 3, 86, 2 } } } } }, 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 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "22 0.07", "27 0.2", "28 -0.07", "29 0.12", "3 -0.57", "30 -0.2", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.36", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.51", "50 0.15", "6 -0.66", "60 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 { 9, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "5 21 23 24 25 26 rings", "6 12 16 17 19 20 22 rings", "6 29 31 32 33 34 35 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 36, 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 4 } } }