PC-Compounds ::= { { id { id cid 8070172 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 20, 22, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 18, 10, 14, 19, 20, 23, 26, 21, 18, 20, 37, 19, 38, 39, 21, 22, 40, 11, 15, 16, 12, 27, 28, 13, 17, 14, 29, 30, 31, 32, 33, 34, 35, 36, 18, 19, 21, 23, 41, 42, 24, 25, 43, 26, 44, 45 }, order { single, single, single, single, double, double, single, single, 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, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -17226, 10, -4 }, { -54608, 10, -4 }, { -6683, 10, -4 }, { 826, 10, -3 }, { 58909, 10, -4 }, { 3335, 10, -3 }, { 6138, 10, -4 }, { -5627, 10, -4 }, { 32709, 10, -4 }, { -53566, 10, -4 }, { -40006, 10, -4 }, { -28829, 10, -4 }, { -31395, 10, -4 }, { -45013, 10, -4 }, { -55577, 10, -4 }, { -64978, 10, -4 }, { -14854, 10, -4 }, { -7385, 10, -4 }, { -8856, 10, -4 }, { 12643, 10, -4 }, { 27558, 10, -4 }, { 46797, 10, -4 }, { 49963, 10, -4 }, { 45628, 10, -4 }, { 52344, 10, -4 }, { 60302, 10, -4 }, { -38162, 10, -4 }, { -40239, 10, -4 }, { -45651, 10, -4 }, { -47761, 10, -4 }, { -64794, 10, -4 }, { -56162, 10, -4 }, { -47431, 10, -4 }, { -74708, 10, -4 }, { -64282, 10, -4 }, { -64891, 10, -4 }, { 1186, 10, -3 }, { -1453, 10, -4 }, { -7316, 10, -4 }, { 26389, 10, -4 }, { 49054, 10, -4 }, { 5264, 10, -3 }, { 38515, 10, -4 }, { 51487, 10, -4 }, { 67173, 10, -4 } }, y { { 19945, 10, -4 }, { 6564, 10, -4 }, { -25177, 10, -4 }, { 31628, 10, -4 }, { -4025, 10, -4 }, { 2371, 10, -3 }, { 7929, 10, -4 }, { -24455, 10, -4 }, { 11844, 10, -4 }, { -6156, 10, -4 }, { -12838, 10, -4 }, { -2964, 10, -4 }, { 10577, 10, -4 }, { 16591, 10, -4 }, { -4606, 10, -4 }, { -14795, 10, -4 }, { -567, 10, -3 }, { 5912, 10, -4 }, { -18775, 10, -4 }, { 20251, 10, -4 }, { 18848, 10, -4 }, { 9037, 10, -4 }, { -4196, 10, -4 }, { -17025, 10, -4 }, { -25266, 10, -4 }, { -16886, 10, -4 }, { -21424, 10, -4 }, { -16583, 10, -4 }, { 24637, 10, -4 }, { 20714, 10, -4 }, { 928, 10, -4 }, { -14361, 10, -4 }, { 983, 10, -4 }, { -10199, 10, -4 }, { -15675, 10, -4 }, { -24862, 10, -4 }, { -478, 10, -4 }, { -33686, 10, -4 }, { -1964, 10, -3 }, { 8309, 10, -4 }, { 876, 10, -3 }, { 17058, 10, -4 }, { -20081, 10, -4 }, { -35973, 10, -4 }, { -18428, 10, -4 } }, z { { -506, 10, -4 }, { -5318, 10, -4 }, { 9942, 10, -4 }, { 638, 10, -4 }, { 5863, 10, -4 }, { 11097, 10, -4 }, { 439, 10, -4 }, { -12816, 10, -4 }, { -9152, 10, -4 }, { 1451, 10, -4 }, { -1999, 10, -4 }, { -1228, 10, -4 }, { -128, 10, -3 }, { -1523, 10, -4 }, { 16612, 10, -4 }, { -4092, 10, -4 }, { -626, 10, -4 }, { -188, 10, -4 }, { -514, 10, -4 }, { 865, 10, -4 }, { 1517, 10, -4 }, { -10636, 10, -4 }, { -4362, 10, -4 }, { -6775, 10, -4 }, { 2568, 10, -4 }, { 10025, 10, -4 }, { 4562, 10, -4 }, { -1232, 10, -3 }, { -8917, 10, -4 }, { 824, 10, -3 }, { 18736, 10, -4 }, { 21559, 10, -4 }, { 21326, 10, -4 }, { -2, 10, -1 }, { -14996, 10, -4 }, { 215, 10, -4 }, { 647, 10, -4 }, { -13363, 10, -4 }, { -2159, 10, -3 }, { -16281, 10, -4 }, { -2134, 10, -3 }, { -6007, 10, -4 }, { -14315, 10, -4 }, { 3725, 10, -4 }, { 18215, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "007B241C00000001" }, { 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 { 558844, 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 { 60965, 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 { "11578080 2 16771251768137472538", "12788726 201 18059870428368962952", "13073987 5 18413109472024812056", "13402501 40 18412263905049617070", "13533116 47 18271525385728103760", "13551218 46 18411139129938831190", "13782708 43 18186521016471667379", "13862211 1 18411418419019729415", "14251764 18 18411983581097663948", "14347332 77 18411697677820007445", "14617045 38 18411145766375284828", "14931854 50 18188218602791563390", "15183329 4 18411986866209477852", "17349148 13 17775013396339390921", "17857418 61 18412544310252169950", "1813 80 17530681013859240220", "1979834 28 17489310750787304326", "20832881 197 18411982446667421120", "21279426 13 18337106774420870957", "21682296 61 18411705357253096659", "21703447 108 17339547611443713142", "21781051 124 17750252438101734835", "21859007 373 18044069320585239124", "23522609 53 18122941760817524381", "23559900 14 18270115846249955704", "3004659 81 18260271828905156262", "3383291 50 18408321081848637554", "338550 245 18335421283441115366", "350125 39 18410857629408769961", "3680242 22 18337678495040583754", "4073 2 18120375612525948736", "46194498 28 17168145676388473396", "5104073 3 18131074887039879209", "59755656 215 18333729109524155511", "6138700 20 18337673005871828294", "6437827 68 18408886234892843046", "9996256 80 18412828014654868119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49463, 10, -2 }, { 1587, 10, -2 }, { 31, 10, -1 }, { 1, 10, 0 }, { 32, 10, -1 }, { 37, 10, -2 }, { 14, 10, -2 }, { -706, 10, -2 }, { 128, 10, -2 }, { 201, 10, -2 }, { 16, 10, -2 }, { 1, 10, -1 }, { -21, 10, -2 }, { -25, 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 { 1049586, 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 { 2786, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 230, 171, 39, 234, 275, 121, 235, 92, 67, 259, 3, 86, 186, 139, 199, 272, 184, 269, 262, 220, 108, 66, 156, 182, 80, 22, 280, 165, 38, 257, 150, 11, 160, 69, 122, 64, 173, 76, 276, 279, 129, 232, 61, 166, 195, 277, 103, 228, 179, 206, 55, 112, 210, 211, 152, 145, 265, 273, 60, 77, 109, 9, 185, 140, 17, 94, 159, 266, 40, 188, 148, 240, 53, 73, 71, 219, 221, 174, 126, 281, 213, 16, 33, 241, 204, 138, 250, 146, 26, 135, 267, 175, 209, 46, 278, 132, 24, 42, 116, 19, 117, 202, 106, 35, 177, 79, 88, 48, 189, 169, 50, 247, 32, 167, 34, 243, 72, 236, 142, 181, 110, 238, 261, 246, 231, 44, 5, 58, 127, 158, 124, 12, 89, 59, 115, 51, 196, 227, 120, 225, 21, 45, 197, 255, 147, 155, 47, 131, 163, 133, 217, 172, 90, 229, 54, 201, 248, 119, 23, 30, 101, 15, 194, 222, 68, 130, 224, 78, 144, 214, 153, 74, 251, 43, 256, 193, 2, 75, 93, 149, 134, 14, 264, 180, 113, 87, 8, 91, 198, 83, 114, 28, 37, 270, 82, 111, 95, 218, 205, 137, 183, 254, 57, 170, 18, 187, 81, 157, 62, 52, 212, 10, 85, 260, 154, 36, 49, 176, 216, 97, 237, 123, 7, 128, 233, 4, 161, 118, 56, 263, 164, 105, 65, 141, 27, 162, 96, 208, 104, 244, 191, 6, 207, 98, 25, 136, 203, 100, 200, 20, 31, 190, 151, 107, 13, 102, 258, 29, 125, 239, 253, 41, 192, 178, 215, 242, 70, 274, 252, 245, 268, 143, 63, 226, 271, 249, 223, 168, 99 } } } } }, 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 { "31", "1 -0.08", "10 0.28", "11 0.18", "12 -0.18", "13 -0.14", "14 0.46", "17 -0.09", "18 0.1", "19 0.72", "2 -0.56", "20 0.63", "21 0.63", "22 0.48", "23 -0.04", "24 -0.15", "25 -0.15", "26 -0.01", "3 -0.57", "37 0.37", "38 0.37", "39 0.37", "4 -0.57", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.8", "9 -0.73" } }, { 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 { 78, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "3 10 15 16 hydrophobe", "5 1 12 13 17 18 rings", "5 5 23 24 25 26 rings", "6 2 10 11 12 13 14 rings" } } }, count { heavy-atom 26, 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 14 } } }