PC-Compounds ::= { { id { id cid 72677503 }, 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 }, 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, 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, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 13, 43, 14, 18, 27, 31, 8, 10, 14, 11, 15, 18, 18, 23, 46, 9, 11, 32, 10, 12, 33, 13, 34, 35, 36, 16, 17, 37, 38, 15, 39, 40, 19, 41, 20, 42, 21, 44, 21, 45, 22, 26, 47, 24, 25, 27, 48, 28, 49, 29, 50, 30, 30, 51, 52, 53, 54, 55, 56, 57, 58 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 34, parity any, type tetrahedral }, planar { left 22, ltop 21, lbottom 47, right 26, rtop 29, rbottom 50, parity any, 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 }, conformers { { x { { 25395, 10, -4 }, { -2739, 10, -4 }, { -21028, 10, -4 }, { -81631, 10, -4 }, { 9125, 10, -4 }, { -12939, 10, -4 }, { -35325, 10, -4 }, { 10527, 10, -4 }, { 24927, 10, -4 }, { 23356, 10, -4 }, { -64, 10, -4 }, { 36774, 10, -4 }, { 27284, 10, -4 }, { -2253, 10, -4 }, { -14886, 10, -4 }, { 34632, 10, -4 }, { 4931, 10, -3 }, { -2307, 10, -3 }, { 45027, 10, -4 }, { 59703, 10, -4 }, { 57563, 10, -4 }, { 68395, 10, -4 }, { -47306, 10, -4 }, { -58708, 10, -4 }, { -47703, 10, -4 }, { 79518, 10, -4 }, { -70504, 10, -4 }, { -59501, 10, -4 }, { 90367, 10, -4 }, { -70902, 10, -4 }, { -93345, 10, -4 }, { 10161, 10, -4 }, { 25143, 10, -4 }, { 27268, 10, -4 }, { 592, 10, -4 }, { 696, 10, -4 }, { 37883, 10, -4 }, { 21438, 10, -4 }, { -20648, 10, -4 }, { -20581, 10, -4 }, { 2494, 10, -3 }, { 51149, 10, -4 }, { 28108, 10, -4 }, { 43168, 10, -4 }, { 69344, 10, -4 }, { -36223, 10, -4 }, { 67197, 10, -4 }, { -58475, 10, -4 }, { -39373, 10, -4 }, { 81066, 10, -4 }, { -59815, 10, -4 }, { 99871, 10, -4 }, { 88325, 10, -4 }, { 91465, 10, -4 }, { -79723, 10, -4 }, { -101213, 10, -4 }, { -96895, 10, -4 }, { -91829, 10, -4 } }, y { { 46839, 10, -4 }, { 39855, 10, -4 }, { -1404, 10, -3 }, { -2468, 10, -4 }, { 20743, 10, -4 }, { 6975, 10, -4 }, { 1154, 10, -4 }, { 7021, 10, -4 }, { 11031, 10, -4 }, { 23408, 10, -4 }, { 4265, 10, -4 }, { 785, 10, -4 }, { 36806, 10, -4 }, { 2816, 10, -3 }, { 20415, 10, -4 }, { -1291, 10, -3 }, { 5484, 10, -4 }, { -2936, 10, -4 }, { -21905, 10, -4 }, { -3514, 10, -4 }, { -17209, 10, -4 }, { -26598, 10, -4 }, { -6365, 10, -4 }, { -649, 10, -4 }, { -19469, 10, -4 }, { -24124, 10, -4 }, { -8037, 10, -4 }, { -26857, 10, -4 }, { -34125, 10, -4 }, { -2114, 10, -3 }, { -10596, 10, -4 }, { 97, 10, -4 }, { 1407, 10, -3 }, { 2178, 10, -3 }, { -6044, 10, -4 }, { 10928, 10, -4 }, { 36801, 10, -4 }, { 39367, 10, -4 }, { 26281, 10, -4 }, { 19516, 10, -4 }, { -16706, 10, -4 }, { 16123, 10, -4 }, { 55295, 10, -4 }, { -32544, 10, -4 }, { 61, 10, -3 }, { 10654, 10, -4 }, { -36479, 10, -4 }, { 9562, 10, -4 }, { -24669, 10, -4 }, { -14519, 10, -4 }, { -37064, 10, -4 }, { -30279, 10, -4 }, { -43684, 10, -4 }, { -35977, 10, -4 }, { -27441, 10, -4 }, { -4587, 10, -4 }, { -13274, 10, -4 }, { -19384, 10, -4 } }, z { { -6356, 10, -4 }, { -6516, 10, -4 }, { 12094, 10, -4 }, { -11148, 10, -4 }, { -168, 10, -3 }, { 6581, 10, -4 }, { 1815, 10, -4 }, { 2716, 10, -4 }, { 7151, 10, -4 }, { -2338, 10, -4 }, { 13141, 10, -4 }, { 446, 10, -3 }, { 3528, 10, -4 }, { -2785, 10, -4 }, { 753, 10, -4 }, { 602, 10, -3 }, { 542, 10, -4 }, { 7139, 10, -4 }, { 3661, 10, -4 }, { -1816, 10, -4 }, { -255, 10, -4 }, { -2727, 10, -4 }, { 907, 10, -4 }, { -4742, 10, -4 }, { 5672, 10, -4 }, { -10011, 10, -4 }, { -5627, 10, -4 }, { 4788, 10, -4 }, { -12367, 10, -4 }, { -861, 10, -4 }, { -11739, 10, -4 }, { -5804, 10, -4 }, { 1775, 10, -3 }, { -12465, 10, -4 }, { 16726, 10, -4 }, { 21815, 10, -4 }, { 6261, 10, -4 }, { 1243, 10, -3 }, { 7986, 10, -4 }, { -855, 10, -3 }, { 9123, 10, -4 }, { -625, 10, -4 }, { -2394, 10, -4 }, { 4927, 10, -4 }, { -4645, 10, -4 }, { -1602, 10, -4 }, { 167, 10, -3 }, { -848, 10, -3 }, { 10163, 10, -4 }, { -14832, 10, -4 }, { 8493, 10, -4 }, { -8543, 10, -4 }, { -7443, 10, -4 }, { -23096, 10, -4 }, { -1233, 10, -4 }, { -16417, 10, -4 }, { -173, 10, -3 }, { -18098, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F87F00000002" }, { 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 { 1021661, 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 { 56117, 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 { "10 15 10952047861865911606", "10411042 1 18411139104749620400", "10693767 8 18410289250432161274", "10917259 69 18195524793371339657", "11386260 185 18115855460580248077", "117089 54 18198914617383604998", "11756154 67 18411423903720002862", "12107183 9 18340497660440421929", "12202916 173 18409165498458009434", "12592606 108 18342734144395428431", "13248334 5 18195528319101971128", "13533116 47 18270680995036592481", "1361 4 18051130599576893107", "13631057 29 18265337218924165706", "14068700 675 18273217465419637880", "14117953 113 18342738498843641287", "14340393 91 18261391109371343716", "14931854 50 17822293453228348378", "15152005 77 17774439374177228718", "15183329 4 18333726927896962675", "15198563 99 17968090864072363125", "15320294 125 17203600489208207727", "15351339 4 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10807929397536974863", "6138700 20 18410013217432423651", "636775 72 8429727476497080742", "70251023 43 18408323298098858224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59955, 10, -2 }, { 2555, 10, -2 }, { 461, 10, -2 }, { 1, 10, 0 }, { 1654, 10, -2 }, { 422, 10, -2 }, { 2, 10, -2 }, { -3262, 10, -2 }, { 1061, 10, -2 }, { -662, 10, -2 }, { 106, 10, -2 }, { 2, 10, -1 }, { -24, 10, -2 }, { 159, 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 { 127926, 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 { 3305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 98, 69, 273, 169, 202, 239, 199, 254, 244, 167, 87, 90, 139, 266, 180, 192, 24, 268, 80, 178, 100, 46, 36, 123, 25, 14, 149, 83, 230, 246, 48, 190, 127, 207, 4, 78, 227, 257, 62, 21, 162, 65, 204, 32, 232, 104, 130, 172, 262, 197, 147, 177, 47, 17, 15, 111, 194, 116, 179, 66, 252, 95, 92, 173, 103, 165, 76, 161, 198, 250, 156, 247, 96, 191, 259, 109, 220, 140, 63, 189, 251, 193, 160, 269, 157, 106, 55, 13, 209, 11, 263, 129, 97, 61, 105, 26, 228, 219, 174, 102, 18, 185, 200, 205, 274, 141, 38, 5, 243, 215, 267, 144, 218, 7, 208, 166, 37, 187, 255, 245, 110, 226, 75, 85, 142, 8, 43, 58, 132, 212, 93, 260, 225, 6, 214, 272, 253, 10, 143, 168, 52, 16, 182, 88, 115, 203, 114, 217, 81, 240, 113, 256, 57, 186, 136, 242, 216, 42, 183, 233, 210, 107, 133, 235, 119, 22, 91, 158, 211, 248, 44, 23, 121, 108, 231, 79, 270, 34, 237, 222, 72, 153, 188, 29, 163, 122, 99, 265, 201, 241, 60, 249, 64, 164, 51, 175, 70, 73, 68, 49, 264, 134, 170, 56, 82, 128, 258, 118, 86, 135, 271, 224, 84, 275, 9, 126, 176, 112, 196, 238, 30, 138, 154, 236, 184, 54, 71, 77, 229, 53, 131, 223, 124, 151, 27, 181, 152, 117, 234, 137, 150, 3, 159, 145, 74, 261, 94, 146, 125, 67, 59, 39, 35, 101, 19, 50, 171, 41, 12, 28, 213, 221, 40, 31, 45, 206, 195, 148, 120, 89, 155, 1, 33, 20 } } } } }, 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 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.03", "22 -0.18", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.29", "27 0.08", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 0.28", "4 -0.36", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "55 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 { 8, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "6 12 16 17 19 20 21 rings", "6 23 24 25 27 28 30 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }