PC-Compounds ::= { { id { id cid 60622935 }, 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 }, element { s, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32 }, aid2 { 24, 25, 19, 28, 32, 29, 32, 8, 9, 10, 13, 19, 44, 23, 25, 11, 33, 34, 12, 35, 36, 13, 14, 37, 12, 38, 39, 40, 41, 42, 43, 15, 16, 17, 45, 18, 46, 20, 47, 20, 48, 21, 22, 23, 49, 50, 51, 52, 53, 24, 54, 26, 27, 30, 28, 55, 29, 31, 31, 56, 57, 58, 59 }, order { single, single, double, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 14, below 37, 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 }, conformers { { x { { 16058, 10, -4 }, { -33578, 10, -4 }, { 41831, 10, -4 }, { 60241, 10, -4 }, { -42969, 10, -4 }, { -20112, 10, -4 }, { 9933, 10, -4 }, { -45723, 10, -4 }, { -55387, 10, -4 }, { -31599, 10, -4 }, { -59723, 10, -4 }, { -66086, 10, -4 }, { -30366, 10, -4 }, { -18929, 10, -4 }, { -1231, 10, -3 }, { -13932, 10, -4 }, { -692, 10, -4 }, { -2314, 10, -4 }, { -22612, 10, -4 }, { 4308, 10, -4 }, { -10064, 10, -4 }, { 16727, 10, -4 }, { 771, 10, -4 }, { 247, 10, -3 }, { 18462, 10, -4 }, { 29498, 10, -4 }, { 29411, 10, -4 }, { 40176, 10, -4 }, { 5069, 10, -3 }, { 4024, 10, -3 }, { 51019, 10, -4 }, { 54561, 10, -4 }, { -45806, 10, -4 }, { -3867, 10, -3 }, { -56174, 10, -4 }, { -56856, 10, -4 }, { -33468, 10, -4 }, { -59296, 10, -4 }, { -65467, 10, -4 }, { -75183, 10, -4 }, { -68801, 10, -4 }, { -39585, 10, -4 }, { -27885, 10, -4 }, { -10714, 10, -4 }, { -16068, 10, -4 }, { -18972, 10, -4 }, { 438, 10, -3 }, { 1469, 10, -4 }, { -6332, 10, -4 }, { -12792, 10, -4 }, { 23607, 10, -4 }, { 22099, 10, -4 }, { 14238, 10, -4 }, { -3414, 10, -4 }, { 2123, 10, -3 }, { 40911, 10, -4 }, { 59354, 10, -4 }, { 53231, 10, -4 }, { 61566, 10, -4 } }, y { { -26525, 10, -4 }, { -32781, 10, -4 }, { 16344, 10, -4 }, { 1605, 10, -3 }, { 11595, 10, -4 }, { -15909, 10, -4 }, { -23009, 10, -4 }, { 18627, 10, -4 }, { 4568, 10, -4 }, { 2574, 10, -4 }, { 24159, 10, -4 }, { 149, 10, -2 }, { -5865, 10, -4 }, { 10254, 10, -4 }, { 7875, 10, -4 }, { 19708, 10, -4 }, { 14948, 10, -4 }, { 26782, 10, -4 }, { -28711, 10, -4 }, { 24401, 10, -4 }, { -37229, 10, -4 }, { 31967, 10, -4 }, { -31854, 10, -4 }, { -34963, 10, -4 }, { -19535, 10, -4 }, { -10405, 10, -4 }, { -1486, 10, -4 }, { 7042, 10, -4 }, { 6873, 10, -4 }, { -10578, 10, -4 }, { -1833, 10, -4 }, { 22017, 10, -4 }, { 11814, 10, -4 }, { 26749, 10, -4 }, { 175, 10, -3 }, { -4337, 10, -4 }, { -4499, 10, -4 }, { 34375, 10, -4 }, { 24403, 10, -4 }, { 10187, 10, -4 }, { 20637, 10, -4 }, { -11255, 10, -4 }, { 29, 10, -3 }, { -13419, 10, -4 }, { 536, 10, -4 }, { 21744, 10, -4 }, { 13004, 10, -4 }, { 34138, 10, -4 }, { -37962, 10, -4 }, { -47374, 10, -4 }, { 25836, 10, -4 }, { 34934, 10, -4 }, { 40972, 10, -4 }, { -41554, 10, -4 }, { -1107, 10, -4 }, { -17499, 10, -4 }, { -1969, 10, -4 }, { 32751, 10, -4 }, { 20665, 10, -4 } }, z { { 20098, 10, -4 }, { -4677, 10, -4 }, { -1909, 10, -3 }, { -3542, 10, -4 }, { -2636, 10, -4 }, { -13233, 10, -4 }, { -4769, 10, -4 }, { 9889, 10, -4 }, { -5855, 10, -4 }, { -1559, 10, -4 }, { 7678, 10, -4 }, { -2643, 10, -4 }, { -14343, 10, -4 }, { 1787, 10, -4 }, { 13833, 10, -4 }, { -7169, 10, -4 }, { 16921, 10, -4 }, { -408, 10, -3 }, { -8425, 10, -4 }, { 7964, 10, -4 }, { -839, 10, -3 }, { 11273, 10, -4 }, { 581, 10, -4 }, { 1391, 10, -3 }, { 4611, 10, -4 }, { 2787, 10, -4 }, { -7964, 10, -4 }, { -9295, 10, -4 }, { -418, 10, -4 }, { 11856, 10, -4 }, { 1028, 10, -3 }, { -15379, 10, -4 }, { 18499, 10, -4 }, { 11915, 10, -4 }, { -164, 10, -2 }, { 392, 10, -4 }, { 6668, 10, -4 }, { 3721, 10, -4 }, { 16994, 10, -4 }, { 1212, 10, -4 }, { -11584, 10, -4 }, { -16702, 10, -4 }, { -23064, 10, -4 }, { -16181, 10, -4 }, { 20911, 10, -4 }, { -16577, 10, -4 }, { 26334, 10, -4 }, { -11129, 10, -4 }, { -18676, 10, -4 }, { -5253, 10, -4 }, { 17197, 10, -4 }, { 22, 10, -2 }, { 16973, 10, -4 }, { 20134, 10, -4 }, { -15086, 10, -4 }, { 20199, 10, -4 }, { 17211, 10, -4 }, { -13604, 10, -4 }, { -237, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039D085700000001" }, { 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 { 669157, 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 { 55979, 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 { "10864689 126 18342740689582605064", "1100329 8 18341887519629202897", "11607047 403 14135313382913637413", "12107698 1 18057034937882855551", "12788726 201 17702951322883046313", "1361 2 18261398823359350160", "13617811 41 18338223895932200389", "13726171 33 18270409411395827872", "14114211 68 18262256434012914310", "14114211 80 18272940388721663215", "14117953 113 18267303132101714372", "14394314 77 18336826485235630380", "14790565 3 18341614763784684889", "14840074 17 18259709977545900341", "14931854 50 18337664347175640374", "15001296 14 18334572417599513450", "15183329 4 18272934904064783185", "15297060 5 18202284697615495058", "15968369 153 17841702208786421323", "17492 54 18336820982938613622", "19319366 153 18187921742440151739", "20511986 3 18260818315632201412", "20642791 35 18124583443557563615", "20715895 44 17397527728783781629", "20764821 26 18194098910597150938", "21585483 110 18265603309080596053", "3052486 1 18265595749705533570", "3178227 256 18339655494731399441", "350125 39 18340206397290921007", "3680242 22 18337950087007084354", "4340502 62 17604158021552615283", "463206 1 18409444799974760224", "469060 322 17824278200175151779", "5171179 24 17699561751629669368", "70251023 43 17766853731513328875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62984, 10, -2 }, { 1265, 10, -2 }, { 472, 10, -2 }, { 16, 10, -1 }, { 418, 10, -2 }, { 338, 10, -2 }, { 18, 10, -2 }, { -945, 10, -2 }, { -21, 10, -1 }, { 45, 10, -2 }, { 28, 10, -2 }, { -84, 10, -2 }, { 6, 10, -2 }, { -266, 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 { 1360061, 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 { 3511, 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, 154, 97, 88, 108, 78, 176, 101, 198, 34, 56, 230, 150, 174, 21, 11, 144, 81, 18, 95, 206, 195, 45, 90, 87, 89, 48, 107, 201, 224, 185, 113, 205, 204, 98, 214, 232, 242, 244, 164, 247, 225, 197, 162, 40, 20, 236, 14, 239, 156, 23, 36, 199, 19, 179, 41, 32, 12, 118, 139, 192, 151, 67, 212, 13, 30, 79, 203, 166, 77, 184, 31, 223, 46, 175, 155, 10, 64, 111, 136, 122, 159, 73, 237, 219, 141, 126, 157, 115, 149, 209, 218, 86, 189, 71, 234, 2, 143, 43, 153, 6, 72, 152, 15, 148, 140, 142, 243, 227, 168, 121, 194, 39, 200, 241, 105, 216, 5, 222, 248, 196, 160, 173, 117, 177, 178, 125, 82, 47, 92, 202, 112, 24, 60, 133, 102, 138, 217, 128, 215, 221, 169, 55, 58, 100, 245, 146, 110, 53, 96, 109, 229, 180, 165, 42, 171, 22, 167, 80, 120, 3, 91, 54, 129, 94, 106, 38, 124, 28, 235, 26, 193, 134, 158, 188, 50, 213, 132, 57, 130, 119, 183, 137, 83, 66, 25, 8, 29, 191, 69, 17, 75, 85, 76, 190, 238, 16, 49, 210, 147, 99, 33, 163, 181, 4, 68, 135, 35, 63, 9, 104, 61, 131, 208, 172, 27, 70, 182, 103, 186, 116, 240, 93, 220, 161, 7, 207, 231, 51, 228, 145, 52, 44, 226, 84, 233, 114, 127, 170, 37, 74, 65, 246, 211, 123, 59, 62, 187 } } } } }, 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 { "39", "1 -0.08", "10 0.41", "13 0.3", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 -0.14", "21 0.24", "22 0.14", "23 0.05", "24 -0.11", "25 0.33", "26 0.05", "27 -0.15", "28 0.08", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.56", "4 -0.36", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.81", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 -0.57", "8 0.27", "9 0.27" } }, { 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 { 96, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 23 24 25 rings", "5 3 4 28 29 32 rings", "5 5 8 9 11 12 rings", "6 14 15 16 17 18 20 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 2 } } }