PC-Compounds ::= { { id { id cid 53393837 }, 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 }, element { 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, 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, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 20, 21, 30, 33, 32, 34, 11, 17, 21, 18, 19, 20, 8, 9, 25, 26, 10, 26, 12, 13, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 16, 42, 43, 44, 45, 20, 46, 47, 22, 48, 49, 23, 50, 51, 25, 24, 52, 53, 24, 54, 55, 56, 57, 58, 59, 27, 28, 29, 30, 60, 31, 61, 32, 32, 62, 63, 64, 65, 66, 67, 68 }, order { double, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 30981, 10, -4 }, { 6773, 10, -4 }, { -54697, 10, -4 }, { -77083, 10, -4 }, { 2844, 10, -3 }, { 46996, 10, -4 }, { -5671, 10, -4 }, { -14662, 10, -4 }, { -10641, 10, -4 }, { -23808, 10, -4 }, { 33923, 10, -4 }, { 27956, 10, -4 }, { 3168, 10, -3 }, { 33217, 10, -4 }, { 3692, 10, -3 }, { 30988, 10, -4 }, { 37716, 10, -4 }, { 56031, 10, -4 }, { 48027, 10, -4 }, { 38207, 10, -4 }, { 14436, 10, -4 }, { 54035, 10, -4 }, { 45864, 10, -4 }, { 55242, 10, -4 }, { 9183, 10, -4 }, { -25883, 10, -4 }, { -39005, 10, -4 }, { -40544, 10, -4 }, { -50243, 10, -4 }, { -53318, 10, -4 }, { -63017, 10, -4 }, { -64556, 10, -4 }, { -55458, 10, -4 }, { -88032, 10, -4 }, { 44761, 10, -4 }, { 3051, 10, -3 }, { 17039, 10, -4 }, { 2116, 10, -3 }, { 3679, 10, -3 }, { 43938, 10, -4 }, { 28277, 10, -4 }, { 34573, 10, -4 }, { 47853, 10, -4 }, { 35472, 10, -4 }, { 20229, 10, -4 }, { 47556, 10, -4 }, { 34268, 10, -4 }, { 54638, 10, -4 }, { 66271, 10, -4 }, { 58037, 10, -4 }, { 4078, 10, -3 }, { 44092, 10, -4 }, { 61392, 10, -4 }, { 47447, 10, -4 }, { 35478, 10, -4 }, { 52923, 10, -4 }, { 6559, 10, -3 }, { 13782, 10, -4 }, { 10783, 10, -4 }, { -31962, 10, -4 }, { -49352, 10, -4 }, { -7128, 10, -3 }, { -56617, 10, -4 }, { -46271, 10, -4 }, { -64109, 10, -4 }, { -97211, 10, -4 }, { -88281, 10, -4 }, { -88127, 10, -4 } }, y { { 453, 10, -3 }, { -19676, 10, -4 }, { 692, 10, -3 }, { 5654, 10, -4 }, { -10599, 10, -4 }, { 18696, 10, -4 }, { 2818, 10, -4 }, { 3781, 10, -4 }, { 1751, 10, -4 }, { 2017, 10, -4 }, { -22887, 10, -4 }, { -2609, 10, -3 }, { -34372, 10, -4 }, { -39339, 10, -4 }, { -47615, 10, -4 }, { -50769, 10, -4 }, { -38, 10, -4 }, { 22644, 10, -4 }, { 26881, 10, -4 }, { 7873, 10, -4 }, { -1024, 10, -3 }, { 37341, 10, -4 }, { 41647, 10, -4 }, { 46323, 10, -4 }, { 294, 10, -3 }, { 3236, 10, -4 }, { 3864, 10, -4 }, { 5104, 10, -4 }, { 3225, 10, -4 }, { 5709, 10, -4 }, { 3827, 10, -4 }, { 507, 10, -3 }, { -516, 10, -3 }, { 4934, 10, -4 }, { -21708, 10, -4 }, { -18292, 10, -4 }, { -26663, 10, -4 }, { -35849, 10, -4 }, { -32134, 10, -4 }, { -38406, 10, -4 }, { -41649, 10, -4 }, { -55715, 10, -4 }, { -4716, 10, -3 }, { -59962, 10, -4 }, { -52643, 10, -4 }, { -4044, 10, -4 }, { 6456, 10, -4 }, { 16515, 10, -4 }, { 20945, 10, -4 }, { 25285, 10, -4 }, { 23638, 10, -4 }, { 38662, 10, -4 }, { 40348, 10, -4 }, { 47687, 10, -4 }, { 43199, 10, -4 }, { 56682, 10, -4 }, { 46179, 10, -4 }, { 523, 10, -3 }, { 11106, 10, -4 }, { 5631, 10, -4 }, { 2256, 10, -4 }, { 3272, 10, -4 }, { -2542, 10, -4 }, { -10995, 10, -4 }, { -11106, 10, -4 }, { 5543, 10, -4 }, { -4672, 10, -4 }, { 13459, 10, -4 } }, z { { 14522, 10, -4 }, { -5537, 10, -4 }, { 25447, 10, -4 }, { 9028, 10, -4 }, { -5331, 10, -4 }, { 5432, 10, -4 }, { -15822, 10, -4 }, { -5927, 10, -4 }, { -28222, 10, -4 }, { -26567, 10, -4 }, { -121, 10, -4 }, { 1361, 10, -3 }, { -9987, 10, -4 }, { 19072, 10, -4 }, { -4492, 10, -4 }, { 9211, 10, -4 }, { -7728, 10, -4 }, { -5449, 10, -4 }, { 17532, 10, -4 }, { 5099, 10, -4 }, { -7667, 10, -4 }, { -9086, 10, -4 }, { 14334, 10, -4 }, { 3215, 10, -4 }, { -13162, 10, -4 }, { -13149, 10, -4 }, { -7429, 10, -4 }, { 6379, 10, -4 }, { -15669, 10, -4 }, { 11949, 10, -4 }, { -10099, 10, -4 }, { 3709, 10, -4 }, { 32992, 10, -4 }, { -86, 10, -4 }, { 1231, 10, -4 }, { 20845, 10, -4 }, { 13547, 10, -4 }, { -12568, 10, -4 }, { -19438, 10, -4 }, { 21203, 10, -4 }, { 28579, 10, -4 }, { -1149, 10, -3 }, { -3708, 10, -4 }, { 13144, 10, -4 }, { 8178, 10, -4 }, { -10335, 10, -4 }, { -15801, 10, -4 }, { -14369, 10, -4 }, { -1915, 10, -4 }, { 21712, 10, -4 }, { 25066, 10, -4 }, { -13533, 10, -4 }, { -16626, 10, -4 }, { 23335, 10, -4 }, { 11158, 10, -4 }, { 501, 10, -4 }, { 6851, 10, -4 }, { -22819, 10, -4 }, { -6065, 10, -4 }, { 13042, 10, -4 }, { -26462, 10, -4 }, { -17102, 10, -4 }, { 43544, 10, -4 }, { 3182, 10, -3 }, { 29889, 10, -4 }, { 5854, 10, -4 }, { -5343, 10, -4 }, { -6963, 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 "032EB9AD00000001" }, { 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 { 91088, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45678, 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 { "10670039 82 15482404083561130225", "11070050 100 18336267933501975064", "11399510 152 18262817189502071257", "11505856 67 17326902180258996700", "12342043 65 17751357274840247686", "12522641 24 18410577245395801246", "13533116 47 18336829680506104175", "13540713 4 17605820439624919045", "13955234 65 18337103489293174150", "14114211 68 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18335412458048141594", "38570 142 17917720157555032116", "394071 54 18410014359593083165", "57634706 229 17979918534481232344", "58260988 587 18408606972435985726", "5912855 24 18200863093468822071", "613672 6 17022907852612489767", "6523845 18 18260834821882675644", "6698420 124 18197493146849961160", "86090 222 17605283891078851563", "9962374 69 18341036420415676847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64634, 10, -2 }, { 2011, 10, -2 }, { 58, 10, -1 }, { 239, 10, -2 }, { 3892, 10, -2 }, { 376, 10, -2 }, { 7, 10, -1 }, { -1342, 10, -2 }, { 652, 10, -2 }, { -1973, 10, -2 }, { 204, 10, -2 }, { 266, 10, -2 }, { 2, 10, -2 }, { 63, 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 { 135723, 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 { 3617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 170, 55, 161, 69, 133, 167, 185, 211, 92, 199, 152, 19, 217, 102, 21, 196, 84, 216, 204, 135, 197, 117, 162, 76, 58, 20, 110, 173, 22, 200, 27, 198, 98, 183, 60, 91, 57, 154, 99, 97, 122, 87, 49, 118, 53, 94, 186, 29, 171, 83, 130, 26, 169, 61, 209, 218, 9, 179, 165, 215, 44, 56, 6, 143, 194, 107, 93, 210, 82, 51, 153, 59, 176, 32, 108, 79, 163, 140, 67, 40, 101, 12, 193, 208, 23, 141, 100, 212, 34, 144, 112, 125, 14, 5, 39, 159, 146, 4, 68, 164, 121, 126, 25, 142, 184, 155, 65, 37, 10, 191, 66, 195, 78, 105, 43, 45, 150, 131, 11, 178, 205, 111, 139, 214, 160, 180, 36, 116, 77, 158, 190, 17, 166, 81, 149, 187, 85, 28, 41, 103, 120, 47, 123, 16, 168, 46, 115, 3, 72, 18, 8, 189, 70, 145, 136, 75, 106, 109, 201, 13, 35, 113, 148, 147, 138, 181, 63, 124, 104, 88, 213, 89, 137, 64, 114, 96, 62, 156, 182, 15, 71, 203, 151, 202, 30, 175, 177, 129, 52, 42, 192, 188, 172, 157, 38, 132, 80, 33, 7, 86, 95, 90, 134, 207, 219, 127, 48, 119, 24, 128, 74, 2, 50, 206, 54, 174, 73, 31 } } } } }, 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 { "29", "1 -0.57", "10 -0.23", "11 0.3", "17 0.36", "18 0.3", "19 0.3", "2 -0.57", "20 0.57", "21 0.57", "25 0.32", "26 0.46", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 0.08", "33 0.28", "34 0.28", "4 -0.36", "5 -0.66", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { 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 { 124, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 8 10 26 cation", "5 7 8 9 10 26 rings", "6 11 12 13 14 15 16 rings", "6 27 28 29 30 31 32 rings", "6 6 18 19 22 23 24 rings" } } }, count { heavy-atom 34, 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 1 } } }