PC-Compounds ::= { { id { id cid 60538253 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 10, 11, 15, 21, 24, 8, 9, 12, 12, 16, 15, 18, 41, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 13, 14, 15, 17, 38, 17, 39, 40, 19, 20, 22, 42, 23, 43, 22, 23, 44, 45, 25, 26, 27, 46, 28, 47, 29, 29, 48, 49 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 49754, 10, -4 }, { -26999, 10, -4 }, { -17297, 10, -4 }, { 43507, 10, -4 }, { -37117, 10, -4 }, { -5619, 10, -3 }, { -12121, 10, -4 }, { -4549, 10, -3 }, { -26067, 10, -4 }, { -36646, 10, -4 }, { -18261, 10, -4 }, { -42996, 10, -4 }, { -34997, 10, -4 }, { -40918, 10, -4 }, { -20806, 10, -4 }, { -61596, 10, -4 }, { -54466, 10, -4 }, { 2033, 10, -4 }, { 9012, 10, -4 }, { 8992, 10, -4 }, { 29907, 10, -4 }, { 22949, 10, -4 }, { 22929, 10, -4 }, { 50302, 10, -4 }, { 4653, 10, -3 }, { 60919, 10, -4 }, { 53375, 10, -4 }, { 67764, 10, -4 }, { 63993, 10, -4 }, { -51456, 10, -4 }, { -52333, 10, -4 }, { -19167, 10, -4 }, { -30455, 10, -4 }, { -42748, 10, -4 }, { -3149, 10, -3 }, { -12966, 10, -4 }, { -1078, 10, -3 }, { -35137, 10, -4 }, { -72191, 10, -4 }, { -59296, 10, -4 }, { -16367, 10, -4 }, { 4339, 10, -4 }, { 3676, 10, -4 }, { 28122, 10, -4 }, { 28296, 10, -4 }, { 38437, 10, -4 }, { 63895, 10, -4 }, { 7603, 10, -3 }, { 69321, 10, -4 } }, y { { -2804, 10, -3 }, { -39163, 10, -4 }, { 2209, 10, -4 }, { 18107, 10, -4 }, { -13048, 10, -4 }, { 487, 10, -4 }, { 16263, 10, -4 }, { -24604, 10, -4 }, { -15907, 10, -4 }, { -36271, 10, -4 }, { -28044, 10, -4 }, { -358, 10, -4 }, { 10546, 10, -4 }, { 23126, 10, -4 }, { 9313, 10, -4 }, { 12877, 10, -4 }, { 24401, 10, -4 }, { 16734, 10, -4 }, { 9636, 10, -4 }, { 24295, 10, -4 }, { 17655, 10, -4 }, { 10096, 10, -4 }, { 24755, 10, -4 }, { 6175, 10, -4 }, { -515, 10, -3 }, { 5481, 10, -4 }, { -17168, 10, -4 }, { -6538, 10, -4 }, { -17862, 10, -4 }, { -27461, 10, -4 }, { -22186, 10, -4 }, { -7648, 10, -4 }, { -18253, 10, -4 }, { -45233, 10, -4 }, { -3414, 10, -3 }, { -25876, 10, -4 }, { -30931, 10, -4 }, { 32023, 10, -4 }, { 13329, 10, -4 }, { 34104, 10, -4 }, { 21653, 10, -4 }, { 3608, 10, -4 }, { 29873, 10, -4 }, { 4657, 10, -4 }, { 30658, 10, -4 }, { -4842, 10, -4 }, { 14271, 10, -4 }, { -7079, 10, -4 }, { -27221, 10, -4 } }, z { { 11889, 10, -4 }, { 2695, 10, -4 }, { -15386, 10, -4 }, { 1333, 10, -4 }, { 332, 10, -4 }, { 3042, 10, -4 }, { 2678, 10, -4 }, { -3171, 10, -4 }, { 9547, 10, -4 }, { -7421, 10, -4 }, { 4625, 10, -4 }, { 215, 10, -4 }, { -2802, 10, -4 }, { -2925, 10, -4 }, { -584, 10, -3 }, { 2827, 10, -4 }, { -67, 10, -4 }, { 234, 10, -3 }, { -7432, 10, -4 }, { 11772, 10, -4 }, { 1665, 10, -4 }, { -7769, 10, -4 }, { 11436, 10, -4 }, { -461, 10, -4 }, { 6756, 10, -4 }, { -9482, 10, -4 }, { 4954, 10, -4 }, { -11284, 10, -4 }, { -4066, 10, -4 }, { 558, 10, -3 }, { -1139, 10, -3 }, { 11222, 10, -4 }, { 19337, 10, -4 }, { -8921, 10, -4 }, { -16864, 10, -4 }, { -473, 10, -3 }, { 12076, 10, -4 }, { -5281, 10, -4 }, { 512, 10, -3 }, { -117, 10, -4 }, { 10199, 10, -4 }, { -15087, 10, -4 }, { 19439, 10, -4 }, { -15631, 10, -4 }, { 18812, 10, -4 }, { 14002, 10, -4 }, { -15132, 10, -4 }, { -18308, 10, -4 }, { -5466, 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 "039BBD8D0000000A" }, { 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 { 1125306, 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 { 50748, 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 { "10319926 262 18343295989898332177", "10462674 125 14182779402631705614", "10940486 97 18261398862045952005", "11135609 99 18338514133259035830", "11456790 92 17846792806321504161", "11524674 6 17775564221937616719", "117089 54 17609511762744134139", "11796584 16 18413394224498899892", "12633046 712 18339355383095435365", "12643181 29 18410571769502279306", "13782708 43 17845370110804016239", "14420673 8 18412547587132998695", "14840074 17 17095242501399009223", "14866123 147 18410857698750894923", "14910302 57 18336253643518351957", "15183329 4 18335701628472103480", "15230672 131 18262516970934515674", "15250474 111 18334568092493625786", "15322534 239 18187082866618608218", "15348495 7 18201432627453678560", "15361156 5 17967824876488666884", "15537594 2 17530960276389274928", "15799311 1 18335715939719852148", "15927050 60 18411415077984189719", "18393751 57 16331012965012412089", "19958102 18 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55698, 10, -2 }, { 1746, 10, -2 }, { 405, 10, -2 }, { 104, 10, -2 }, { 1393, 10, -2 }, { 339, 10, -2 }, { 2, 10, -2 }, { 399, 10, -2 }, { 17, 10, -1 }, { -35, 10, -1 }, { -63, 10, -2 }, { 68, 10, -2 }, { 0, 10, 0 }, { -11, 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 { 121615, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3017, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 38, 128, 72, 117, 106, 78, 42, 3, 17, 73, 68, 90, 31, 71, 123, 111, 127, 99, 25, 124, 74, 108, 126, 93, 4, 98, 102, 112, 44, 67, 104, 122, 130, 97, 83, 96, 14, 81, 110, 116, 51, 92, 21, 119, 100, 20, 64, 7, 89, 61, 33, 24, 113, 45, 39, 34, 15, 26, 86, 76, 120, 5, 2, 52, 69, 27, 94, 65, 36, 6, 12, 40, 58, 82, 62, 30, 80, 59, 75, 66, 95, 56, 125, 1, 129, 32, 79, 70, 50, 28, 22, 103, 105, 19, 54, 49, 114, 43, 115, 84, 9, 101, 18, 23, 87, 85, 13, 37, 107, 63, 48, 11, 60, 55, 35, 121, 29, 88, 8, 77, 109, 53, 46, 91, 118, 57, 47, 41, 16 } } } } }, 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 -0.19", "10 0.28", "11 0.28", "12 0.41", "13 0.09", "14 -0.15", "15 0.54", "16 0.16", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.57", "38 0.15", "39 0.15", "4 -0.17", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "6 -0.62", "7 -0.55", "8 0.37", "9 0.37" } }, { 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 { 72, 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 cation", "1 6 acceptor", "1 7 donor", "6 18 19 20 21 22 23 rings", "6 2 5 8 9 10 11 rings", "6 24 25 26 27 28 29 rings", "6 6 12 13 14 16 17 rings" } } }, count { heavy-atom 29, 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 } } }