PC-Compounds ::= { { id { id cid 60194006 }, 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 }, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 33, 19, 23, 63, 30, 36, 9, 13, 19, 15, 16, 25, 14, 22, 49, 9, 10, 11, 12, 37, 38, 14, 18, 15, 39, 40, 16, 41, 42, 14, 23, 43, 44, 45, 46, 47, 19, 20, 21, 48, 22, 26, 24, 50, 51, 24, 52, 53, 27, 54, 55, 56, 57, 28, 58, 59, 29, 60, 30, 61, 31, 32, 30, 62, 33, 64, 34, 65, 35, 35, 66, 67, 68, 69, 70 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 23, bottom 14, below 43, 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, 70 }, conformers { { x { { -68563, 10, -4 }, { 6903, 10, -4 }, { 52857, 10, -4 }, { 25234, 10, -4 }, { 18266, 10, -4 }, { -2784, 10, -3 }, { 34001, 10, -4 }, { 1623, 10, -4 }, { 766, 10, -3 }, { 13136, 10, -4 }, { -799, 10, -3 }, { -6408, 10, -4 }, { 30329, 10, -4 }, { 25827, 10, -4 }, { -20992, 10, -4 }, { -19319, 10, -4 }, { 28204, 10, -4 }, { 13614, 10, -4 }, { 16827, 10, -4 }, { 41721, 10, -4 }, { 27756, 10, -4 }, { 26824, 10, -4 }, { 40026, 10, -4 }, { 43157, 10, -4 }, { -40452, 10, -4 }, { 4167, 10, -4 }, { 31047, 10, -4 }, { -51149, 10, -4 }, { 8241, 10, -4 }, { 21506, 10, -4 }, { -54982, 10, -4 }, { -57223, 10, -4 }, { -6489, 10, -3 }, { -67129, 10, -4 }, { -70965, 10, -4 }, { 38974, 10, -4 }, { -108, 10, -4 }, { 12354, 10, -4 }, { -10642, 10, -4 }, { -2989, 10, -4 }, { -205, 10, -4 }, { -9182, 10, -4 }, { 35316, 10, -4 }, { -27331, 10, -4 }, { -18945, 10, -4 }, { -17031, 10, -4 }, { -24602, 10, -4 }, { 29316, 10, -4 }, { 43815, 10, -4 }, { 4098, 10, -3 }, { 49545, 10, -4 }, { 23691, 10, -4 }, { 22979, 10, -4 }, { 37004, 10, -4 }, { 40764, 10, -4 }, { 48158, 10, -4 }, { 47723, 10, -4 }, { -39047, 10, -4 }, { -44338, 10, -4 }, { -6294, 10, -4 }, { 41481, 10, -4 }, { 88, 10, -3 }, { 58865, 10, -4 }, { -50379, 10, -4 }, { -54329, 10, -4 }, { -71855, 10, -4 }, { -78675, 10, -4 }, { 40174, 10, -4 }, { 45483, 10, -4 }, { 41905, 10, -4 } }, y { { 21783, 10, -4 }, { -39801, 10, -4 }, { -9477, 10, -4 }, { 60633, 10, -4 }, { -20084, 10, -4 }, { -3979, 10, -4 }, { 1307, 10, -3 }, { -1454, 10, -4 }, { -15263, 10, -4 }, { 7663, 10, -4 }, { -3312, 10, -4 }, { 4283, 10, -4 }, { -11537, 10, -4 }, { 2697, 10, -4 }, { -10558, 10, -4 }, { -3479, 10, -4 }, { -37036, 10, -4 }, { 21729, 10, -4 }, { -32557, 10, -4 }, { -40637, 10, -4 }, { -51527, 10, -4 }, { 24788, 10, -4 }, { -14007, 10, -4 }, { -51537, 10, -4 }, { -10762, 10, -4 }, { 3223, 10, -3 }, { 37726, 10, -4 }, { -7379, 10, -4 }, { 45218, 10, -4 }, { 47914, 10, -4 }, { 5897, 10, -4 }, { -17522, 10, -4 }, { 9032, 10, -4 }, { -14388, 10, -4 }, { -1111, 10, -4 }, { 62747, 10, -4 }, { -22876, 10, -4 }, { -14346, 10, -4 }, { 6506, 10, -4 }, { -8733, 10, -4 }, { 4438, 10, -4 }, { 14711, 10, -4 }, { -13678, 10, -4 }, { -1045, 10, -3 }, { -21097, 10, -4 }, { -1356, 10, -3 }, { 172, 10, -3 }, { -30038, 10, -4 }, { 12234, 10, -4 }, { -44707, 10, -4 }, { -33024, 10, -4 }, { -52803, 10, -4 }, { -58763, 10, -4 }, { -8639, 10, -4 }, { -24613, 10, -4 }, { -48084, 10, -4 }, { -60915, 10, -4 }, { -2162, 10, -3 }, { -7489, 10, -4 }, { 30427, 10, -4 }, { 39147, 10, -4 }, { 5322, 10, -3 }, { -1112, 10, -3 }, { 13905, 10, -4 }, { -27907, 10, -4 }, { -22283, 10, -4 }, { 1332, 10, -4 }, { 73408, 10, -4 }, { 60499, 10, -4 }, { 57291, 10, -4 } }, z { { 8792, 10, -4 }, { 804, 10, -4 }, { -10259, 10, -4 }, { 8194, 10, -4 }, { -3839, 10, -4 }, { -11304, 10, -4 }, { 1445, 10, -4 }, { -8493, 10, -4 }, { -12915, 10, -4 }, { -4463, 10, -4 }, { 3522, 10, -4 }, { -2044, 10, -3 }, { -2585, 10, -4 }, { -2035, 10, -4 }, { -114, 10, -4 }, { -23245, 10, -4 }, { 11836, 10, -4 }, { -1636, 10, -4 }, { 2511, 10, -4 }, { 533, 10, -3 }, { 17118, 10, -4 }, { 1826, 10, -4 }, { -14138, 10, -4 }, { 16153, 10, -4 }, { -14289, 10, -4 }, { -146, 10, -3 }, { 5122, 10, -4 }, { -4249, 10, -4 }, { 1823, 10, -4 }, { 5019, 10, -4 }, { -2346, 10, -4 }, { 3155, 10, -4 }, { 696, 10, -3 }, { 12462, 10, -4 }, { 14363, 10, -4 }, { 11375, 10, -4 }, { -13983, 10, -4 }, { -22802, 10, -4 }, { 7683, 10, -4 }, { 1165, 10, -3 }, { -29495, 10, -4 }, { -18611, 10, -4 }, { 6913, 10, -4 }, { 8833, 10, -4 }, { -2359, 10, -4 }, { -26915, 10, -4 }, { -31336, 10, -4 }, { 20262, 10, -4 }, { 3715, 10, -4 }, { -4818, 10, -4 }, { 5648, 10, -4 }, { 27186, 10, -4 }, { 1041, 10, -3 }, { -23205, 10, -4 }, { -16673, 10, -4 }, { 25275, 10, -4 }, { 12897, 10, -4 }, { -15161, 10, -4 }, { -24036, 10, -4 }, { -3737, 10, -4 }, { 7649, 10, -4 }, { 189, 10, -3 }, { -17726, 10, -4 }, { -8072, 10, -4 }, { 1788, 10, -4 }, { 18231, 10, -4 }, { 2161, 10, -3 }, { 13569, 10, -4 }, { 2857, 10, -4 }, { 20409, 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 "03967CD600000001" }, { 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 { 941289, 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 { 66149, 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 { "10074138 170 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"19302320 297 18056216678832923129", "19319366 153 18126561447816603633", "21796203 349 18337959978307139579", "23845131 108 17831571342443257546", "24771293 8 17987502862562358600", "24941158 1 18262535778638250611", "3178227 256 18335703866709409090", "3552219 110 17899426290177717750", "376196 1 17484802958844720740", "4058900 60 18122630710442312185", "4144715 1 18337122267195965625", "4353968 344 9436361244236237424", "4408954 87 17474127860728697955", "4516262 110 18054501685074088045", "57634706 229 17691132955553063576", "6058803 2 18058151990616037031", "6086070 43 18268409271454670743", "6697151 62 18192969562216802071", "6703917 75 17829625202567478244", "79837 15 17545315745252050065", "86090 222 17312828165109280435", "9896288 288 17329980301215157058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70104, 10, -2 }, { 1389, 10, -2 }, { 864, 10, -2 }, { 156, 10, -2 }, { 329, 10, -1 }, { 641, 10, -2 }, { 4, 10, -1 }, { -263, 10, -2 }, { -543, 10, -2 }, { -1906, 10, -2 }, { -588, 10, -2 }, { 4, 10, -1 }, { -77, 10, -2 }, { -48, 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 { 1530264, 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 { 3848, 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, 46, 14, 22, 36, 17, 38, 35, 64, 56, 57, 74, 19, 37, 29, 27, 55, 73, 53, 47, 62, 51, 61, 34, 4, 3, 13, 15, 42, 39, 50, 67, 8, 12, 33, 30, 32, 26, 28, 58, 44, 11, 69, 49, 40, 7, 25, 65, 6, 66, 59, 72, 63, 16, 70, 31, 20, 52, 18, 43, 2, 60, 48, 10, 45, 54, 71, 23, 41, 24, 68, 9, 21 } } } } }, 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 { "39", "1 -0.19", "10 -0.18", "13 0.48", "14 -0.33", "15 0.27", "16 0.27", "17 0.05", "19 0.58", "2 -0.57", "22 -0.15", "23 0.28", "25 0.41", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.68", "30 0.08", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.36", "49 0.27", "5 -0.66", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.03", "8 0.18", "9 0.3" } }, { 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 { 84, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "4 17 20 21 24 rings", "5 7 10 14 18 22 rings", "6 18 22 26 27 29 30 rings", "6 28 31 32 33 34 35 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }