PC-Compounds ::= { { id { id cid 56840685 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 15, 7, 8, 11, 9, 10, 12, 13, 15, 18, 13, 16, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 17, 17, 19, 20, 21, 22, 23, 43, 24, 44, 25, 26, 45, 24, 46, 47, 27, 48, 27, 49, 50 }, order { 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, single, single, double, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -2726, 10, -4 }, { 23789, 10, -4 }, { -14545, 10, -4 }, { -38343, 10, -4 }, { 10124, 10, -4 }, { 18313, 10, -4 }, { -14078, 10, -4 }, { -27754, 10, -4 }, { -25138, 10, -4 }, { -38815, 10, -4 }, { -4012, 10, -4 }, { -48884, 10, -4 }, { 8957, 10, -4 }, { -62638, 10, -4 }, { 21648, 10, -4 }, { 30204, 10, -4 }, { 32232, 10, -4 }, { -9, 10, -4 }, { 40295, 10, -4 }, { 44159, 10, -4 }, { -6177, 10, -4 }, { -3685, 10, -4 }, { 52204, 10, -4 }, { 54125, 10, -4 }, { -16019, 10, -4 }, { -13528, 10, -4 }, { -19696, 10, -4 }, { -4474, 10, -4 }, { -15118, 10, -4 }, { -29596, 10, -4 }, { -2824, 10, -3 }, { -23264, 10, -4 }, { -24689, 10, -4 }, { -48265, 10, -4 }, { -37861, 10, -4 }, { -3234, 10, -4 }, { -5788, 10, -4 }, { -48415, 10, -4 }, { -47631, 10, -4 }, { -64869, 10, -4 }, { -63785, 10, -4 }, { -70301, 10, -4 }, { 38911, 10, -4 }, { 45873, 10, -4 }, { 1256, 10, -4 }, { 59962, 10, -4 }, { 63391, 10, -4 }, { -2082, 10, -3 }, { -16333, 10, -4 }, { -2735, 10, -3 } }, y { { 14432, 10, -4 }, { 18909, 10, -4 }, { -806, 10, -3 }, { -19498, 10, -4 }, { 6905, 10, -4 }, { -13438, 10, -4 }, { -20785, 10, -4 }, { -6137, 10, -4 }, { -21403, 10, -4 }, { -6768, 10, -4 }, { -7495, 10, -4 }, { -20079, 10, -4 }, { -454, 10, -3 }, { -18832, 10, -4 }, { 9138, 10, -4 }, { -11837, 10, -4 }, { -1109, 10, -4 }, { 17092, 10, -4 }, { -21441, 10, -4 }, { 73, 10, -4 }, { 20545, 10, -4 }, { 23522, 10, -4 }, { -20314, 10, -4 }, { -9566, 10, -4 }, { 30426, 10, -4 }, { 33403, 10, -4 }, { 36855, 10, -4 }, { -21924, 10, -4 }, { -29301, 10, -4 }, { -1371, 10, -3 }, { 3675, 10, -4 }, { -1382, 10, -3 }, { -31216, 10, -4 }, { -5622, 10, -4 }, { 1754, 10, -4 }, { -16893, 10, -4 }, { 313, 10, -4 }, { -29772, 10, -4 }, { -12311, 10, -4 }, { -8603, 10, -4 }, { -25557, 10, -4 }, { -21567, 10, -4 }, { -29913, 10, -4 }, { 8399, 10, -4 }, { 21258, 10, -4 }, { -27828, 10, -4 }, { -8686, 10, -4 }, { 33109, 10, -4 }, { 38466, 10, -4 }, { 44559, 10, -4 } }, z { { 20717, 10, -4 }, { 11994, 10, -4 }, { -8038, 10, -4 }, { 3739, 10, -4 }, { -2976, 10, -4 }, { -12205, 10, -4 }, { -731, 10, -4 }, { -14148, 10, -4 }, { 986, 10, -3 }, { -356, 10, -3 }, { -18156, 10, -4 }, { 13845, 10, -4 }, { -109, 10, -2 }, { 7513, 10, -4 }, { 4855, 10, -4 }, { -5024, 10, -4 }, { 3655, 10, -4 }, { -2731, 10, -4 }, { -6398, 10, -4 }, { 10891, 10, -4 }, { 9294, 10, -4 }, { -14551, 10, -4 }, { 789, 10, -4 }, { 9436, 10, -4 }, { 9499, 10, -4 }, { -14346, 10, -4 }, { -2321, 10, -4 }, { 4429, 10, -4 }, { -7594, 10, -4 }, { -21891, 10, -4 }, { -1902, 10, -3 }, { 17586, 10, -4 }, { 14738, 10, -4 }, { -897, 10, -3 }, { 3306, 10, -4 }, { -23773, 10, -4 }, { -25592, 10, -4 }, { 1896, 10, -3 }, { 21494, 10, -4 }, { 4331, 10, -4 }, { -1058, 10, -4 }, { 14853, 10, -4 }, { -13075, 10, -4 }, { 17657, 10, -4 }, { -23962, 10, -4 }, { -35, 10, -3 }, { 15032, 10, -4 }, { 18862, 10, -4 }, { -23536, 10, -4 }, { -2159, 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 "036351ED00000001" }, { 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 { 885062, 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 { 35553, 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 { "10688039 33 18408324401809961453", "1100329 8 17256802296132653618", "11578080 2 14274892981807367020", "11646440 116 18335430088293442659", "12422481 6 17986694609514296283", "12633257 1 18058746701145522504", "12788726 201 18335432269909332024", "13004483 165 18336264625686093194", "13134695 92 18127690637736973261", "13140716 1 17982433091692966502", "13383661 66 15793457039544554946", "13540713 4 18057603166925888446", "13544653 18 18342170098338597174", "13965767 371 17346051008053122167", "14790565 3 17476071801444214832", "14866123 147 18047752590138321459", "15420108 30 17271440519929637212", "15885798 251 18408608088605457651", "17357779 13 18342161267906916277", "17980427 23 14764344985733060899", "1813 80 18260272983349499525", "20600515 1 18341065102375434607", "20642791 268 16702017646960858368", "21049683 118 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-2 }, { 363, 10, -2 }, { -353, 10, -2 }, { 14, 10, -2 }, { -35, 10, -2 }, { 29, 10, -2 }, { 143, 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 { 1134365, 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 { 2858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 20, 40, 36, 35, 44, 17, 42, 5, 24, 28, 12, 45, 19, 22, 21, 46, 41, 43, 38, 7, 34, 3, 27, 2, 16, 15, 25, 31, 6, 13, 4, 30, 23, 8, 37, 9, 18, 29, 33, 11, 14, 32, 26, 10, 39 } } } } }, 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 { "34", "1 -0.19", "10 0.27", "11 0.33", "12 0.27", "13 0.45", "15 0.54", "16 0.18", "17 0.09", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.81", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.24", "50 0.15", "6 -0.63", "7 0.27", "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 { 52, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "6 16 17 19 20 23 24 rings", "6 18 21 22 25 26 27 rings", "6 3 4 7 8 9 10 rings", "6 5 6 13 15 16 17 rings" } } }, count { heavy-atom 27, 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 5 } } }