PC-Compounds ::= { { id { id cid 69766973 }, 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, 72, 73 }, element { f, f, o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 39 }, aid2 { 30, 35, 14, 11, 12, 14, 18, 19, 20, 15, 26, 62, 15, 27, 9, 10, 11, 40, 10, 41, 42, 43, 44, 45, 46, 13, 15, 47, 16, 48, 49, 24, 17, 25, 18, 28, 50, 51, 21, 52, 53, 22, 54, 55, 23, 56, 57, 23, 58, 59, 60, 61, 30, 31, 29, 63, 27, 33, 34, 32, 64, 32, 65, 35, 36, 66, 67, 37, 68, 38, 69, 39, 39, 70, 38, 71, 72, 73 }, order { single, single, double, 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, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 15, below 47, parity any, 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, 72, 73 }, conformers { { x { { 41521, 10, -4 }, { 66546, 10, -4 }, { 14695, 10, -4 }, { 1131, 10, -3 }, { -44019, 10, -4 }, { 1013, 10, -4 }, { -4301, 10, -4 }, { 24175, 10, -4 }, { 30629, 10, -4 }, { 18431, 10, -4 }, { 16782, 10, -4 }, { -2032, 10, -4 }, { -11845, 10, -4 }, { 18584, 10, -4 }, { -1865, 10, -4 }, { -15604, 10, -4 }, { -2666, 10, -3 }, { -35149, 10, -4 }, { -47864, 10, -4 }, { -5585, 10, -3 }, { -56751, 10, -4 }, { -64997, 10, -4 }, { -69066, 10, -4 }, { 3213, 10, -3 }, { -7879, 10, -4 }, { 393, 10, -4 }, { -294, 10, -3 }, { -29989, 10, -4 }, { -11209, 10, -4 }, { 43144, 10, -4 }, { 3394, 10, -3 }, { -22264, 10, -4 }, { 2401, 10, -4 }, { -4397, 10, -4 }, { 55968, 10, -4 }, { 46765, 10, -4 }, { 908, 10, -4 }, { -243, 10, -3 }, { 57779, 10, -4 }, { 29449, 10, -4 }, { 40125, 10, -4 }, { 29522, 10, -4 }, { 9152, 10, -4 }, { 19736, 10, -4 }, { 23603, 10, -4 }, { 8656, 10, -4 }, { -5486, 10, -4 }, { -20754, 10, -4 }, { -7774, 10, -4 }, { -2844, 10, -3 }, { -40837, 10, -4 }, { -53085, 10, -4 }, { -38915, 10, -4 }, { -52918, 10, -4 }, { -61519, 10, -4 }, { -59847, 10, -4 }, { -51006, 10, -4 }, { -59836, 10, -4 }, { -73949, 10, -4 }, { -75675, 10, -4 }, { -74732, 10, -4 }, { 3164, 10, -4 }, { 717, 10, -4 }, { -38572, 10, -4 }, { -5201, 10, -4 }, { 25445, 10, -4 }, { -24857, 10, -4 }, { 4993, 10, -4 }, { -6988, 10, -4 }, { 48177, 10, -4 }, { 2377, 10, -4 }, { -3519, 10, -4 }, { 67765, 10, -4 } }, y { { -10315, 10, -4 }, { 459, 10, -4 }, { -615, 10, -4 }, { 5479, 10, -4 }, { 6701, 10, -4 }, { -23503, 10, -4 }, { -21556, 10, -4 }, { 2169, 10, -4 }, { 6904, 10, -4 }, { -1816, 10, -4 }, { 11938, 10, -4 }, { -2, 10, -4 }, { 7255, 10, -4 }, { 4637, 10, -4 }, { -15039, 10, -4 }, { 20989, 10, -4 }, { 23064, 10, -4 }, { 11522, 10, -4 }, { -7266, 10, -4 }, { 15347, 10, -4 }, { -12622, 10, -4 }, { 1073, 10, -3 }, { -3857, 10, -4 }, { 10382, 10, -4 }, { 3183, 10, -3 }, { -36335, 10, -4 }, { -34854, 10, -4 }, { 35979, 10, -4 }, { 44746, 10, -4 }, { 2518, 10, -4 }, { 23724, 10, -4 }, { 46821, 10, -4 }, { -48734, 10, -4 }, { -46314, 10, -4 }, { 7997, 10, -4 }, { 29203, 10, -4 }, { -60033, 10, -4 }, { -58868, 10, -4 }, { 21339, 10, -4 }, { -545, 10, -3 }, { 2495, 10, -4 }, { 17303, 10, -4 }, { 2708, 10, -4 }, { -12092, 10, -4 }, { 19992, 10, -4 }, { 16871, 10, -4 }, { 1646, 10, -4 }, { 1083, 10, -4 }, { 7928, 10, -4 }, { 3571, 10, -4 }, { 14264, 10, -4 }, { -8217, 10, -4 }, { -13589, 10, -4 }, { 25668, 10, -4 }, { 15501, 10, -4 }, { -22879, 10, -4 }, { -13032, 10, -4 }, { 11964, 10, -4 }, { 17042, 10, -4 }, { -4801, 10, -4 }, { -7255, 10, -4 }, { -20825, 10, -4 }, { 30397, 10, -4 }, { 37761, 10, -4 }, { 53187, 10, -4 }, { 29947, 10, -4 }, { 56878, 10, -4 }, { -49611, 10, -4 }, { -45513, 10, -4 }, { 39591, 10, -4 }, { -69908, 10, -4 }, { -67834, 10, -4 }, { 25603, 10, -4 } }, z { { -3405, 10, -4 }, { -3917, 10, -4 }, { -20466, 10, -4 }, { 1968, 10, -4 }, { 517, 10, -4 }, { 11644, 10, -4 }, { -985, 10, -3 }, { 22385, 10, -4 }, { 35077, 10, -4 }, { 35663, 10, -4 }, { 13889, 10, -4 }, { 324, 10, -3 }, { -6275, 10, -4 }, { -1004, 10, -3 }, { 13, 10, -2 }, { -1774, 10, -4 }, { 6474, 10, -4 }, { 111, 10, -2 }, { 2999, 10, -4 }, { -612, 10, -4 }, { -8236, 10, -4 }, { -11968, 10, -4 }, { -10226, 10, -4 }, { -10302, 10, -4 }, { -594, 10, -3 }, { 685, 10, -3 }, { -6585, 10, -4 }, { 10558, 10, -4 }, { -1858, 10, -4 }, { -692, 10, -3 }, { -13944, 10, -4 }, { 6392, 10, -4 }, { 12927, 10, -4 }, { -14584, 10, -4 }, { -718, 10, -3 }, { -14203, 10, -4 }, { 4819, 10, -4 }, { -8695, 10, -4 }, { -1082, 10, -3 }, { 16815, 10, -4 }, { 3785, 10, -3 }, { 37893, 10, -4 }, { 38933, 10, -4 }, { 38836, 10, -4 }, { 11047, 10, -4 }, { 19364, 10, -4 }, { 13538, 10, -4 }, { -7744, 10, -4 }, { -16444, 10, -4 }, { 14585, 10, -4 }, { 20099, 10, -4 }, { 12612, 10, -4 }, { 351, 10, -3 }, { -282, 10, -3 }, { 8792, 10, -4 }, { -5937, 10, -4 }, { -17579, 10, -4 }, { -21575, 10, -4 }, { -12315, 10, -4 }, { -1523, 10, -4 }, { -18964, 10, -4 }, { 21153, 10, -4 }, { -1242, 10, -3 }, { 16983, 10, -4 }, { -5113, 10, -4 }, { -16616, 10, -4 }, { 9567, 10, -4 }, { 23417, 10, -4 }, { -25093, 10, -4 }, { -1704, 10, -3 }, { 9125, 10, -4 }, { -14742, 10, -4 }, { -11017, 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 "04288F3D00000001" }, { 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 { 899444, 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 { 4578, 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 { "10010297 198 18195818362685253397", "102385 1 17906456524391024941", "11135926 11 18409449142772213709", "11578080 2 17272569701492694256", "11991303 11 18116723000064225719", "12758862 11 18129670828572886392", "12788726 201 18191582163010000858", "13636023 20 17837220272821364806", "13782708 43 17203330009253127469", "13911987 19 18335700581207413645", "140371 6 17333898325211497187", "15082195 135 17975122146532321685", "15131766 46 15215862829014683108", "15200665 1 18338520870970492514", "15297060 5 18343032094375686593", "15444296 8 17548712123580264118", "18681886 176 18335700593575467113", "20028762 73 18339925913655032310", "20775438 99 17625518452804304421", "22956985 138 17976808797132245531", "23559900 14 17543070078947692761", "283562 15 18341621390929966889", "3383291 50 18410296913244206138", "86090 222 17845923148110127203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 76226, 10, -2 }, { 1206, 10, -2 }, { 755, 10, -2 }, { 217, 10, -2 }, { 538, 10, -2 }, { 1131, 10, -2 }, { 217, 10, -2 }, { -857, 10, -2 }, { -506, 10, -2 }, { 222, 10, -2 }, { -48, 10, -2 }, { -241, 10, -2 }, { -5, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1659827, 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 { 4167, 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, 77, 103, 84, 83, 59, 76, 134, 110, 112, 95, 105, 67, 120, 126, 79, 124, 100, 98, 57, 88, 78, 102, 58, 119, 117, 131, 43, 80, 37, 19, 91, 75, 26, 7, 45, 46, 129, 36, 23, 62, 127, 24, 125, 69, 34, 133, 61, 66, 54, 39, 70, 89, 52, 60, 113, 30, 72, 71, 94, 132, 48, 35, 116, 93, 65, 5, 109, 108, 32, 9, 74, 101, 114, 73, 64, 81, 82, 118, 111, 106, 42, 122, 41, 97, 96, 107, 31, 17, 49, 13, 115, 25, 56, 121, 44, 3, 90, 92, 123, 40, 68, 15, 63, 128, 55, 27, 8, 47, 16, 85, 99, 10, 130, 22, 86, 53, 87, 20, 50, 18, 11, 33, 4, 38, 21, 104, 2, 28, 29, 12, 51, 14, 6 } } } } }, 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 { "53", "1 -0.19", "10 -0.2", "11 0.4", "12 0.48", "13 0.14", "14 0.54", "15 0.01", "16 -0.14", "17 -0.14", "18 0.41", "19 0.27", "2 -0.19", "20 0.27", "24 0.09", "25 -0.15", "26 -0.15", "27 0.23", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.19", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.66", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "5 -0.81", "6 0.03", "62 0.27", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.57", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.19", "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 { 118, 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 3 acceptor", "1 5 cation", "1 6 donor", "3 6 7 15 cation", "5 6 7 15 26 27 rings", "6 16 17 25 28 29 32 rings", "6 24 30 31 35 36 39 rings", "6 26 27 33 34 37 38 rings", "6 5 19 20 21 22 23 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }