PC-Compounds ::= { { id { id cid 60167919 }, 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 }, element { f, f, f, f, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 35, 36, 37, 37, 38 }, aid2 { 34, 34, 34, 35, 39, 39, 39, 11, 13, 42, 13, 17, 16, 17, 12, 40, 41, 20, 21, 14, 16, 25, 18, 22, 23, 27, 19, 26, 29, 24, 30, 22, 43, 23, 44, 45, 46, 33, 34, 31, 47, 28, 48, 32, 49, 35, 39, 36, 50, 37, 51, 32, 52, 53, 38, 54, 36, 55, 38, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 1766, 10, -3 }, { 486, 10, -4 }, { 4721, 10, -4 }, { -74407, 10, -4 }, { -6166, 10, -3 }, { -69182, 10, -4 }, { -48683, 10, -4 }, { 25848, 10, -4 }, { 27914, 10, -4 }, { 4229, 10, -3 }, { 16657, 10, -4 }, { 2788, 10, -4 }, { 31567, 10, -4 }, { 40468, 10, -4 }, { -22946, 10, -4 }, { 45724, 10, -4 }, { 33572, 10, -4 }, { -36293, 10, -4 }, { 29946, 10, -4 }, { -3336, 10, -4 }, { -3955, 10, -4 }, { -16202, 10, -4 }, { -16821, 10, -4 }, { 1902, 10, -3 }, { 44131, 10, -4 }, { -40669, 10, -4 }, { 54667, 10, -4 }, { -53535, 10, -4 }, { -44785, 10, -4 }, { 37551, 10, -4 }, { 53088, 10, -4 }, { 5836, 10, -3 }, { 157, 10, -2 }, { 10646, 10, -4 }, { -62025, 10, -4 }, { -57651, 10, -4 }, { 34231, 10, -4 }, { 23306, 10, -4 }, { -58189, 10, -4 }, { 19913, 10, -4 }, { 16402, 10, -4 }, { 25291, 10, -4 }, { 1783, 10, -4 }, { 677, 10, -4 }, { -20447, 10, -4 }, { -21787, 10, -4 }, { 40369, 10, -4 }, { -34129, 10, -4 }, { 58936, 10, -4 }, { -41931, 10, -4 }, { 46098, 10, -4 }, { 55967, 10, -4 }, { 65363, 10, -4 }, { 724, 10, -3 }, { -64293, 10, -4 }, { 40152, 10, -4 }, { 20723, 10, -4 } }, y { { 16917, 10, -4 }, { 28581, 10, -4 }, { 9344, 10, -4 }, { -7883, 10, -4 }, { 1694, 10, -3 }, { 18529, 10, -4 }, { 2426, 10, -3 }, { -25048, 10, -4 }, { -1912, 10, -4 }, { 6479, 10, -4 }, { -22979, 10, -4 }, { -20663, 10, -4 }, { -14363, 10, -4 }, { -17175, 10, -4 }, { -16369, 10, -4 }, { -6088, 10, -4 }, { 7885, 10, -4 }, { -1414, 10, -3 }, { 21369, 10, -4 }, { -30349, 10, -4 }, { -8831, 10, -4 }, { -28202, 10, -4 }, { -6683, 10, -4 }, { 27667, 10, -4 }, { -3027, 10, -3 }, { -1164, 10, -4 }, { -8504, 10, -4 }, { 984, 10, -4 }, { -24968, 10, -4 }, { 28136, 10, -4 }, { -32394, 10, -4 }, { -21497, 10, -4 }, { 40735, 10, -4 }, { 20737, 10, -4 }, { -9844, 10, -4 }, { -2282, 10, -3 }, { 41205, 10, -4 }, { 47505, 10, -4 }, { 14873, 10, -4 }, { -1486, 10, -3 }, { -3196, 10, -3 }, { -34034, 10, -4 }, { -39622, 10, -4 }, { -1221, 10, -4 }, { -35896, 10, -4 }, { 2545, 10, -4 }, { -39061, 10, -4 }, { 7402, 10, -4 }, { -147, 10, -4 }, { -35216, 10, -4 }, { 23376, 10, -4 }, { -4249, 10, -3 }, { -23067, 10, -4 }, { 45859, 10, -4 }, { -31239, 10, -4 }, { 46475, 10, -4 }, { 57679, 10, -4 } }, z { { -21374, 10, -4 }, { -14911, 10, -4 }, { -5702, 10, -4 }, { -10849, 10, -4 }, { -19683, 10, -4 }, { 597, 10, -4 }, { -3847, 10, -4 }, { 13396, 10, -4 }, { 9642, 10, -4 }, { -7783, 10, -4 }, { 24108, 10, -4 }, { 18782, 10, -4 }, { 6054, 10, -4 }, { -4274, 10, -4 }, { 8903, 10, -4 }, { -11107, 10, -4 }, { 241, 10, -3 }, { 3777, 10, -4 }, { 5912, 10, -4 }, { 10828, 10, -4 }, { 21796, 10, -4 }, { 5888, 10, -4 }, { 16856, 10, -4 }, { -47, 10, -4 }, { -7837, 10, -4 }, { 1122, 10, -4 }, { -21507, 10, -4 }, { -3819, 10, -4 }, { 1492, 10, -4 }, { 15447, 10, -4 }, { -1827, 10, -3 }, { -25111, 10, -4 }, { 353, 10, -3 }, { -10313, 10, -4 }, { -6105, 10, -4 }, { -3449, 10, -4 }, { 19022, 10, -4 }, { 13064, 10, -4 }, { -6636, 10, -4 }, { 30729, 10, -4 }, { 30407, 10, -4 }, { 8755, 10, -4 }, { 8394, 10, -4 }, { 28021, 10, -4 }, { -502, 10, -4 }, { 19726, 10, -4 }, { -2704, 10, -4 }, { 2507, 10, -4 }, { -27019, 10, -4 }, { 3699, 10, -4 }, { 20196, 10, -4 }, { -21038, 10, -4 }, { -33263, 10, -4 }, { -965, 10, -4 }, { -5167, 10, -4 }, { 26446, 10, -4 }, { 1585, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616EF00000001" }, { 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 { 1190959, 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 { 40771, 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 { "10256941 240 16905241695673229536", "10439779 11 18189319320803450800", "10764073 3 18118381056058737192", "10985338 8 17319869652369811124", "11115154 58 18271259217761446888", "11170278 133 17030210584936719165", "11513181 2 18197771305299068415", "11720765 8 18272934899905991850", "11966995 178 18334851724329603719", "12128747 34 18410292531971889693", "12166972 35 17917717902512526543", "12788726 201 18048043969662693834", "12925494 130 18187638099591301825", "14068700 675 17775012232751478778", "14068700 686 17619909903972659819", "14347329 18 17095249128554580914", "15001296 14 18261100920691713425", "15183329 4 18410579444461631487", "15210252 30 17240494628017143910", "16988056 13 18341055207134761728", "16992828 155 16177072605022722408", "19304144 158 17839167855399942091", "20775438 99 18126271176410040526", "22393880 68 18408040727947554723", "23559900 14 18343584048980623931", "25223398 141 16880164755889668332", "3388396 114 17630905982455542056", "376196 1 17834669775396026994", "4066623 53 18335139744567396406", "437795 70 18261683596807238215", "437815 12 18271815575298680374", "4403749 210 17263554904573260416", "508180 173 18335430036389182224", "508706 21 17822013146682747243", "513532 50 18337386145248637362", "550186 83 16298374782142317580", "77296 10 18199751513056335695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73674, 10, -2 }, { 159, 10, -1 }, { 561, 10, -2 }, { 217, 10, -2 }, { 2524, 10, -2 }, { 504, 10, -2 }, { -3, 10, -2 }, { -353, 10, -2 }, { 978, 10, -2 }, { -615, 10, -2 }, { -111, 10, -2 }, { -202, 10, -2 }, { -56, 10, -2 }, { 419, 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 { 1656439, 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 { 3879, 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 { 1, 82, 51, 111, 23, 115, 53, 29, 91, 60, 50, 104, 61, 112, 73, 85, 3, 57, 49, 101, 54, 109, 94, 12, 22, 102, 90, 128, 62, 108, 17, 21, 65, 25, 31, 24, 10, 100, 52, 89, 125, 41, 113, 42, 98, 64, 114, 119, 39, 118, 77, 27, 99, 56, 110, 78, 106, 83, 68, 127, 28, 74, 47, 63, 66, 116, 71, 33, 46, 95, 72, 32, 16, 103, 117, 97, 2, 81, 36, 18, 13, 9, 124, 40, 69, 44, 34, 88, 4, 45, 20, 84, 79, 80, 96, 26, 75, 70, 123, 37, 30, 67, 15, 6, 8, 86, 76, 93, 38, 126, 92, 5, 107, 55, 19, 122, 105, 48, 11, 58, 35, 87, 59, 121, 14, 7, 120, 43 } } } } }, 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 { "51", "1 -0.34", "10 -0.62", "11 0.51", "12 -0.14", "13 0.41", "16 0.31", "17 0.62", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 1.16", "35 0.19", "36 -0.15", "37 -0.15", "38 -0.15", "39 1.16", "4 -0.19", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.34", "7 -0.34", "8 -0.87", "9 -0.62" } }, { 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 { 7, 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 { "8", "1 8 donor", "3 8 9 13 cation", "3 9 10 17 cation", "6 12 15 20 21 22 23 rings", "6 14 16 25 27 31 32 rings", "6 18 26 28 29 35 36 rings", "6 19 24 30 33 37 38 rings", "6 9 10 13 14 16 17 rings" } } }, count { heavy-atom 39, 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 3 } } }