PC-Compounds ::= { { id { id cid 60194002 }, 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 { 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, h, h } }, bonds { aid1 { 1, 1, 2, 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, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 19, 60, 20, 23, 27, 33, 10, 14, 20, 15, 16, 23, 13, 18, 22, 9, 10, 11, 12, 13, 17, 37, 38, 15, 39, 40, 16, 41, 42, 14, 19, 43, 44, 45, 46, 47, 18, 21, 24, 48, 49, 25, 26, 50, 51, 52, 53, 28, 27, 54, 29, 55, 56, 27, 57, 30, 58, 59, 31, 32, 61, 62, 63, 34, 64, 35, 65, 66, 67, 68, 36, 69, 36, 70, 71 }, order { single, single, double, double, 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, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 19, bottom 13, 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, 71 }, conformers { { x { { -17073, 10, -4 }, { -30498, 10, -4 }, { 5002, 10, -4 }, { 66056, 10, -4 }, { -13215, 10, -4 }, { 2478, 10, -4 }, { 19767, 10, -4 }, { 5334, 10, -4 }, { 14321, 10, -4 }, { -794, 10, -3 }, { 12076, 10, -4 }, { 2192, 10, -4 }, { 9561, 10, -4 }, { -4342, 10, -4 }, { 4478, 10, -4 }, { -4779, 10, -4 }, { 28028, 10, -4 }, { 31141, 10, -4 }, { -5312, 10, -4 }, { -26248, 10, -4 }, { 38141, 10, -4 }, { 18752, 10, -4 }, { 6819, 10, -4 }, { 43795, 10, -4 }, { -35445, 10, -4 }, { 5084, 10, -3 }, { 53619, 10, -4 }, { 1419, 10, -3 }, { -48836, 10, -4 }, { 1786, 10, -3 }, { -58913, 10, -4 }, { -51235, 10, -4 }, { 68276, 10, -4 }, { -71389, 10, -4 }, { -63711, 10, -4 }, { -73788, 10, -4 }, { -6082, 10, -4 }, { -15497, 10, -4 }, { 22212, 10, -4 }, { 13208, 10, -4 }, { -389, 10, -3 }, { 11566, 10, -4 }, { -7703, 10, -4 }, { 9982, 10, -4 }, { -5403, 10, -4 }, { -14963, 10, -4 }, { -5635, 10, -4 }, { 3105, 10, -4 }, { -5753, 10, -4 }, { 36242, 10, -4 }, { 24042, 10, -4 }, { 8358, 10, -4 }, { 23316, 10, -4 }, { 45407, 10, -4 }, { -36592, 10, -4 }, { -31062, 10, -4 }, { 58549, 10, -4 }, { 23288, 10, -4 }, { 7772, 10, -4 }, { -17548, 10, -4 }, { 8975, 10, -4 }, { 23167, 10, -4 }, { 24417, 10, -4 }, { -57162, 10, -4 }, { -43462, 10, -4 }, { 62, 10, -1 }, { 67165, 10, -4 }, { 78679, 10, -4 }, { -79234, 10, -4 }, { -65578, 10, -4 }, { -83501, 10, -4 } }, y { { -3663, 10, -3 }, { -22314, 10, -4 }, { 53681, 10, -4 }, { -18666, 10, -4 }, { -10089, 10, -4 }, { 36583, 10, -4 }, { -26189, 10, -4 }, { 7461, 10, -4 }, { -4594, 10, -4 }, { 2476, 10, -4 }, { 17692, 10, -4 }, { 14371, 10, -4 }, { -17542, 10, -4 }, { -21932, 10, -4 }, { 30925, 10, -4 }, { 27908, 10, -4 }, { -5549, 10, -4 }, { -19166, 10, -4 }, { -28776, 10, -4 }, { -11783, 10, -4 }, { 3732, 10, -4 }, { -40639, 10, -4 }, { 49152, 10, -4 }, { -23886, 10, -4 }, { 125, 10, -4 }, { -838, 10, -4 }, { -14457, 10, -4 }, { 57497, 10, -4 }, { -3105, 10, -4 }, { 70858, 10, -4 }, { -8357, 10, -4 }, { -858, 10, -4 }, { -32749, 10, -4 }, { -11362, 10, -4 }, { -3863, 10, -4 }, { -9115, 10, -4 }, { 288, 10, -4 }, { 10322, 10, -4 }, { 20015, 10, -4 }, { 13381, 10, -4 }, { 781, 10, -3 }, { 16047, 10, -4 }, { -28873, 10, -4 }, { 37717, 10, -4 }, { 29532, 10, -4 }, { 26782, 10, -4 }, { 32609, 10, -4 }, { -35489, 10, -4 }, { -2159, 10, -3 }, { 14421, 10, -4 }, { -44382, 10, -4 }, { -43851, 10, -4 }, { -44545, 10, -4 }, { -34584, 10, -4 }, { 3114, 10, -4 }, { 8547, 10, -4 }, { 6404, 10, -4 }, { 52244, 10, -4 }, { 59103, 10, -4 }, { -40873, 10, -4 }, { 76433, 10, -4 }, { 76964, 10, -4 }, { 6971, 10, -3 }, { -10171, 10, -4 }, { 3211, 10, -4 }, { -3763, 10, -3 }, { -37269, 10, -4 }, { -34295, 10, -4 }, { -15457, 10, -4 }, { -212, 10, -3 }, { -11458, 10, -4 } }, z { { -21198, 10, -4 }, { 2919, 10, -4 }, { 12652, 10, -4 }, { 12125, 10, -4 }, { -6702, 10, -4 }, { -2873, 10, -4 }, { -1506, 10, -4 }, { -5726, 10, -4 }, { -3306, 10, -4 }, { -12536, 10, -4 }, { -15309, 10, -4 }, { 7844, 10, -4 }, { -4258, 10, -4 }, { -7353, 10, -4 }, { -16248, 10, -4 }, { 6385, 10, -4 }, { 861, 10, -4 }, { 1701, 10, -4 }, { -20984, 10, -4 }, { -1914, 10, -4 }, { 4199, 10, -4 }, { -1187, 10, -4 }, { 1321, 10, -4 }, { 5397, 10, -4 }, { -278, 10, -3 }, { 7924, 10, -4 }, { 8465, 10, -4 }, { -8847, 10, -4 }, { 3085, 10, -4 }, { -286, 10, -3 }, { -5005, 10, -4 }, { 1664, 10, -3 }, { 12488, 10, -4 }, { 461, 10, -4 }, { 22106, 10, -4 }, { 14017, 10, -4 }, { -2313, 10, -3 }, { -12496, 10, -4 }, { -11899, 10, -4 }, { -25338, 10, -4 }, { 14198, 10, -4 }, { 13318, 10, -4 }, { 446, 10, -4 }, { -22782, 10, -4 }, { -20767, 10, -4 }, { 2537, 10, -4 }, { 16237, 10, -4 }, { -22905, 10, -4 }, { -2923, 10, -3 }, { 4031, 10, -4 }, { 7618, 10, -4 }, { -477, 10, -4 }, { -10318, 10, -4 }, { 5724, 10, -4 }, { -13263, 10, -4 }, { 268, 10, -3 }, { 10441, 10, -4 }, { -11932, 10, -4 }, { -1757, 10, -3 }, { -29934, 10, -4 }, { 303, 10, -4 }, { -10238, 10, -4 }, { 584, 10, -3 }, { -15576, 10, -4 }, { 23054, 10, -4 }, { 20022, 10, -4 }, { 2572, 10, -4 }, { 15535, 10, -4 }, { -5835, 10, -4 }, { 32662, 10, -4 }, { 18275, 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 "03967CD200000001" }, { 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 { 1000384, 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 { 61073, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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30 18192992617475490746", "20739085 24 18199767863970275543", "20775438 99 11677169282103823123", "21639891 77 18115574938210791133", "21792965 184 18196671609172185152", "21796203 349 18264232299098932601", "23559900 14 18336822108953443715", "23845131 108 17184465417730736068", "24180151 248 18127713556020030350", "24771293 8 18131064956938418146", "249057 25 17988369273783233923", "25019877 29 17131828755198083063", "350125 39 18339634548254887762", "3552219 110 17968672527540378236", "58083652 198 18335969918115655435", "6009941 240 17531803520767818319", "6058803 2 17911791689515938863", "6371009 1 18202006543281104009", "9777508 108 17474672749953326336", "9896288 288 17832135031563960818", "9962374 69 18337667633664689827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70244, 10, -2 }, { 1415, 10, -2 }, { 772, 10, -2 }, { 158, 10, -2 }, { 1498, 10, -2 }, { 1844, 10, -2 }, { 13, 10, -2 }, { -1494, 10, -2 }, { -974, 10, -2 }, { -884, 10, -2 }, { 12, 10, -1 }, { 103, 10, -2 }, { -47, 10, -2 }, { -179, 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 { 1520769, 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 { 3824, 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, 32, 21, 20, 46, 57, 69, 12, 59, 33, 45, 73, 7, 19, 47, 42, 22, 63, 43, 31, 68, 40, 23, 10, 39, 64, 28, 41, 66, 67, 14, 62, 53, 24, 15, 60, 52, 37, 35, 18, 29, 36, 55, 58, 13, 61, 11, 70, 9, 17, 72, 30, 3, 71, 6, 49, 44, 51, 65, 48, 50, 27, 26, 56, 8, 5, 38, 34, 4, 25, 54, 16, 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 0.3", "13 -0.33", "14 0.48", "15 0.3", "16 0.3", "18 -0.15", "19 0.28", "2 -0.57", "20 0.57", "21 -0.15", "22 0.26", "23 0.57", "24 -0.15", "25 0.2", "26 -0.15", "27 0.08", "28 0.06", "29 -0.14", "3 -0.57", "31 -0.15", "32 -0.15", "33 0.28", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.36", "5 -0.66", "50 0.15", "54 0.15", "57 0.15", "6 -0.66", "60 0.4", "64 0.15", "65 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "8 0.18", "9 -0.18" } }, { 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 { 86, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 7 cation", "5 7 9 13 17 18 rings", "6 17 18 21 24 26 27 rings", "6 29 31 32 34 35 36 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 } } }