PC-Compounds ::= { { id { id cid 55588093 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 12, 15, 22, 18, 28, 25, 29, 26, 30, 27, 31, 8, 11, 12, 9, 10, 32, 10, 33, 34, 35, 36, 13, 37, 38, 14, 15, 16, 17, 39, 19, 18, 40, 21, 41, 20, 20, 42, 43, 23, 24, 44, 45, 46, 26, 47, 25, 48, 27, 27, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { 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, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 12, lbottom 39, right 17, rtop 41, rbottom 21, parity opposite, type planar } }, 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 }, conformers { { x { { 7844, 10, -4 }, { 30292, 10, -4 }, { 73372, 10, -4 }, { -65038, 10, -4 }, { -45427, 10, -4 }, { -67696, 10, -4 }, { 18041, 10, -4 }, { 16971, 10, -4 }, { 20761, 10, -4 }, { 6364, 10, -4 }, { 31134, 10, -4 }, { 723, 10, -3 }, { 41803, 10, -4 }, { -5585, 10, -4 }, { 40884, 10, -4 }, { 52719, 10, -4 }, { -17306, 10, -4 }, { 62716, 10, -4 }, { 50881, 10, -4 }, { 61796, 10, -4 }, { -30502, 10, -4 }, { 30163, 10, -4 }, { -31803, 10, -4 }, { -41694, 10, -4 }, { -54186, 10, -4 }, { -44294, 10, -4 }, { -55486, 10, -4 }, { 83226, 10, -4 }, { -67988, 10, -4 }, { -33497, 10, -4 }, { -75695, 10, -4 }, { 19339, 10, -4 }, { 23637, 10, -4 }, { 25801, 10, -4 }, { 1719, 10, -4 }, { -88, 10, -4 }, { 33416, 10, -4 }, { 30791, 10, -4 }, { -4875, 10, -4 }, { 53522, 10, -4 }, { -17498, 10, -4 }, { 50834, 10, -4 }, { 69204, 10, -4 }, { 21044, 10, -4 }, { 29559, 10, -4 }, { 38599, 10, -4 }, { -23012, 10, -4 }, { -40789, 10, -4 }, { 79079, 10, -4 }, { 88104, 10, -4 }, { 90963, 10, -4 }, { -76932, 10, -4 }, { -69991, 10, -4 }, { -5971, 10, -3 }, { -36247, 10, -4 }, { -29385, 10, -4 }, { -26131, 10, -4 }, { -8508, 10, -3 }, { -77982, 10, -4 }, { -70617, 10, -4 } }, y { { -21613, 10, -4 }, { -19758, 10, -4 }, { 13611, 10, -4 }, { -16877, 10, -4 }, { 2364, 10, -3 }, { 7583, 10, -4 }, { -1049, 10, -4 }, { 12638, 10, -4 }, { 24161, 10, -4 }, { 21842, 10, -4 }, { -495, 10, -3 }, { -9937, 10, -4 }, { -4021, 10, -4 }, { -4539, 10, -4 }, { -11472, 10, -4 }, { 441, 10, -3 }, { -938, 10, -3 }, { 5388, 10, -4 }, { -10492, 10, -4 }, { -2062, 10, -4 }, { -4941, 10, -4 }, { -26996, 10, -4 }, { 7383, 10, -4 }, { -13058, 10, -4 }, { -8855, 10, -4 }, { 11587, 10, -4 }, { 3468, 10, -4 }, { 14128, 10, -4 }, { -26279, 10, -4 }, { 31319, 10, -4 }, { 1512, 10, -3 }, { 1358, 10, -3 }, { 22339, 10, -4 }, { 32574, 10, -4 }, { 28728, 10, -4 }, { 18652, 10, -4 }, { 1325, 10, -4 }, { -1525, 10, -3 }, { 2673, 10, -4 }, { 10265, 10, -4 }, { -17017, 10, -4 }, { -15971, 10, -4 }, { -177, 10, -3 }, { -33059, 10, -4 }, { -20284, 10, -4 }, { -33949, 10, -4 }, { 13612, 10, -4 }, { -22688, 10, -4 }, { 18073, 10, -4 }, { 4421, 10, -4 }, { 21149, 10, -4 }, { -31857, 10, -4 }, { -21134, 10, -4 }, { -33332, 10, -4 }, { 40538, 10, -4 }, { 34311, 10, -4 }, { 26203, 10, -4 }, { 17662, 10, -4 }, { 922, 10, -3 }, { 24395, 10, -4 } }, z { { -14534, 10, -4 }, { 8278, 10, -4 }, { -96, 10, -4 }, { -3807, 10, -4 }, { 1254, 10, -3 }, { 8915, 10, -4 }, { -11054, 10, -4 }, { -6398, 10, -4 }, { -15231, 10, -4 }, { -11688, 10, -4 }, { -16191, 10, -4 }, { -10651, 10, -4 }, { -5668, 10, -4 }, { -5116, 10, -4 }, { 6088, 10, -4 }, { -7745, 10, -4 }, { -9509, 10, -4 }, { 1931, 10, -4 }, { 15768, 10, -4 }, { 13688, 10, -4 }, { -4674, 10, -4 }, { 20566, 10, -4 }, { 1731, 10, -4 }, { -6514, 10, -4 }, { -1948, 10, -4 }, { 6296, 10, -4 }, { 4456, 10, -4 }, { 10211, 10, -4 }, { 6506, 10, -4 }, { 14015, 10, -4 }, { -167, 10, -4 }, { 4161, 10, -4 }, { -25508, 10, -4 }, { -10631, 10, -4 }, { -4732, 10, -4 }, { -19783, 10, -4 }, { -24879, 10, -4 }, { -19934, 10, -4 }, { 2926, 10, -4 }, { -16871, 10, -4 }, { -17248, 10, -4 }, { 25128, 10, -4 }, { 21607, 10, -4 }, { 20625, 10, -4 }, { 29201, 10, -4 }, { 21251, 10, -4 }, { 2764, 10, -4 }, { -11494, 10, -4 }, { 19549, 10, -4 }, { 11605, 10, -4 }, { 6934, 10, -4 }, { 3599, 10, -4 }, { 15957, 10, -4 }, { 7745, 10, -4 }, { 19248, 10, -4 }, { 4313, 10, -4 }, { 20305, 10, -4 }, { 4834, 10, -4 }, { -9098, 10, -4 }, { -2995, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035034FD00000001" }, { 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 { 1378835, 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 { 4061, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18202845465450963107", "10162869 55 18411133659263436943", "10165383 225 17131834309655919358", "10693767 8 9799151647008159748", "10939801 23 18340768234552712332", "11524674 6 14923947864559314217", "11991303 11 14764333981779617964", "12236239 1 18410573976572390919", "12422481 6 18193838128836370708", "12596602 18 18411699863741927706", "13560911 43 18335426781221625193", "13782708 43 16153422844131890163", "14251764 18 18334858350630555492", "14394314 77 18335702719890409329", "14395042 24 18270982198000887025", "14849402 71 18190182463339000788", "15419008 47 16988843878018414177", "15461852 350 17131825495987499805", "15510800 12 14562809898777191370", "17857418 61 18113338604932287535", "18335252 114 12607404390888280938", "19377110 9 18333732394556938874", "2026 5 14129051500256917576", "20511986 3 18336821987976966977", "21033648 29 16917053465490690122", "21130935 74 18411703162172075550", "21315763 178 18260544515487690231", "21623969 137 16805605850191889810", "23559900 14 12613047136202212983", "23576562 1 12678596738158169432", "3663271 9 18335417954562178586", "4340502 62 17530964692285892586", "5104073 3 18058177133080338995", "5758199 1 18260828229054731834", "6371009 1 18413390917485293501", "67856867 119 18338801221056219981" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59777, 10, -2 }, { 22, 10, 0 }, { 282, 10, -2 }, { 157, 10, -2 }, { 198, 10, -2 }, { 36, 10, -2 }, { -18, 10, -2 }, { 23, 10, -1 }, { -808, 10, -2 }, { 197, 10, -2 }, { -79, 10, -2 }, { -126, 10, -2 }, { -7, 10, -2 }, { -215, 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 { 1259145, 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 { 3388, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 105, 52, 248, 102, 182, 157, 169, 50, 238, 243, 199, 111, 163, 281, 29, 2, 65, 148, 287, 194, 257, 160, 265, 139, 40, 96, 237, 147, 165, 173, 159, 215, 153, 121, 271, 263, 172, 10, 128, 114, 101, 141, 283, 178, 89, 277, 126, 124, 34, 25, 208, 170, 77, 293, 264, 161, 37, 24, 115, 54, 256, 67, 174, 106, 143, 262, 6, 189, 156, 137, 228, 260, 298, 41, 132, 33, 70, 125, 202, 171, 200, 87, 80, 15, 47, 267, 280, 187, 113, 12, 296, 142, 177, 162, 217, 123, 164, 122, 270, 85, 253, 39, 154, 69, 14, 64, 235, 55, 119, 292, 211, 166, 261, 276, 129, 198, 82, 295, 117, 16, 284, 155, 158, 38, 20, 259, 167, 62, 74, 274, 66, 81, 17, 250, 134, 286, 213, 36, 212, 179, 190, 83, 108, 204, 185, 268, 197, 191, 92, 86, 94, 130, 60, 224, 180, 51, 196, 3, 112, 175, 209, 289, 44, 27, 216, 236, 31, 288, 49, 249, 73, 91, 76, 203, 107, 251, 242, 245, 68, 184, 57, 43, 135, 244, 72, 241, 240, 131, 35, 9, 176, 272, 90, 13, 192, 32, 23, 75, 205, 290, 152, 239, 21, 252, 46, 78, 118, 151, 229, 145, 278, 206, 100, 19, 98, 138, 71, 255, 282, 195, 84, 42, 104, 97, 58, 232, 273, 285, 146, 110, 218, 207, 7, 95, 188, 103, 79, 140, 4, 120, 201, 63, 133, 193, 210, 291, 11, 109, 149, 234, 8, 30, 45, 294, 214, 168, 144, 28, 254, 222, 56, 22, 266, 150, 230, 183, 219, 93, 116, 247, 279, 88, 5, 48, 220, 127, 26, 246, 186, 223, 258, 231, 59, 221, 18, 269, 297, 226, 233, 225, 136, 275, 181, 227, 61, 99, 53 } } } } }, 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 { "43", "1 -0.57", "10 -0.2", "11 0.44", "12 0.62", "13 -0.14", "14 -0.14", "15 0.08", "16 -0.15", "17 -0.18", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.03", "22 0.28", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.08", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.36", "7 -0.51", "8 0.05", "9 -0.2" } }, { 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 { 116, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 13 15 16 18 19 20 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }