PC-Compounds ::= { { id { id cid 54687246 }, 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 }, element { o, o, 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, 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, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 12, 41, 17, 19, 48, 23, 49, 20, 28, 54, 29, 15, 26, 27, 25, 32, 33, 29, 52, 53, 12, 13, 15, 34, 17, 19, 14, 35, 36, 16, 18, 37, 20, 38, 17, 23, 21, 39, 40, 22, 22, 24, 25, 29, 24, 28, 30, 42, 43, 44, 45, 46, 47, 31, 31, 50, 51, 55, 56, 57, 58, 59, 60 }, order { single, single, double, single, single, single, single, double, 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, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 17, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 16, bottom 18, below 37, parity any, type tetrahedral }, tetrahedral { center 15, above 8, top 11, bottom 20, below 38, 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 }, conformers { { x { { -30271, 10, -4 }, { -7557, 10, -4 }, { -2016, 10, -3 }, { 13581, 10, -4 }, { -32644, 10, -4 }, { 34017, 10, -4 }, { -18441, 10, -4 }, { -41848, 10, -4 }, { 44397, 10, -4 }, { -4058, 10, -3 }, { -17577, 10, -4 }, { -19265, 10, -4 }, { -3528, 10, -4 }, { 7567, 10, -4 }, { -28395, 10, -4 }, { 6241, 10, -4 }, { -6921, 10, -4 }, { 21558, 10, -4 }, { -22037, 10, -4 }, { -291, 10, -2 }, { 29981, 10, -4 }, { -26059, 10, -4 }, { 15188, 10, -4 }, { 2719, 10, -3 }, { 413, 10, -2 }, { -51376, 10, -4 }, { -42007, 10, -4 }, { 35839, 10, -4 }, { -2778, 10, -3 }, { 49737, 10, -4 }, { 47011, 10, -4 }, { 52857, 10, -4 }, { 39079, 10, -4 }, { -18138, 10, -4 }, { -2798, 10, -4 }, { -2125, 10, -4 }, { 5705, 10, -4 }, { -25565, 10, -4 }, { 2708, 10, -3 }, { 20519, 10, -4 }, { -31723, 10, -4 }, { -48112, 10, -4 }, { -53626, 10, -4 }, { -61086, 10, -4 }, { -37109, 10, -4 }, { -37534, 10, -4 }, { -52318, 10, -4 }, { -22239, 10, -4 }, { 5357, 10, -4 }, { 58474, 10, -4 }, { 53721, 10, -4 }, { -48041, 10, -4 }, { -43057, 10, -4 }, { 4107, 10, -3 }, { 47329, 10, -4 }, { 61595, 10, -4 }, { 56578, 10, -4 }, { 45506, 10, -4 }, { 28982, 10, -4 }, { 38488, 10, -4 } }, y { { -3955, 10, -4 }, { -14986, 10, -4 }, { -25202, 10, -4 }, { -26516, 10, -4 }, { 1113, 10, -3 }, { -31801, 10, -4 }, { -23543, 10, -4 }, { 17122, 10, -4 }, { 22357, 10, -4 }, { -17021, 10, -4 }, { 12242, 10, -4 }, { -2605, 10, -4 }, { 15395, 10, -4 }, { 11084, 10, -4 }, { 16572, 10, -4 }, { -3678, 10, -4 }, { -7694, 10, -4 }, { 15527, 10, -4 }, { -11824, 10, -4 }, { 7069, 10, -4 }, { 4828, 10, -4 }, { -7477, 10, -4 }, { -12936, 10, -4 }, { -884, 10, -3 }, { 8695, 10, -4 }, { 21998, 10, -4 }, { 25648, 10, -4 }, { -18345, 10, -4 }, { -16824, 10, -4 }, { -865, 10, -4 }, { -14378, 10, -4 }, { 29421, 10, -4 }, { 29402, 10, -4 }, { 1837, 10, -3 }, { 26204, 10, -4 }, { 10523, 10, -4 }, { 16192, 10, -4 }, { 26442, 10, -4 }, { 18867, 10, -4 }, { 24273, 10, -4 }, { -1342, 10, -3 }, { 31285, 10, -4 }, { 14483, 10, -4 }, { 24024, 10, -4 }, { 21017, 10, -4 }, { 35484, 10, -4 }, { 27327, 10, -4 }, { -30592, 10, -4 }, { -28122, 10, -4 }, { 21, 10, -2 }, { -21725, 10, -4 }, { -11304, 10, -4 }, { -23045, 10, -4 }, { -3662, 10, -3 }, { 31819, 10, -4 }, { 23398, 10, -4 }, { 38808, 10, -4 }, { 27788, 10, -4 }, { 25966, 10, -4 }, { 40179, 10, -4 } }, z { { 21842, 10, -4 }, { 30328, 10, -4 }, { 422, 10, -3 }, { 12712, 10, -4 }, { -24163, 10, -4 }, { -74, 10, -3 }, { -26499, 10, -4 }, { 4399, 10, -4 }, { -7922, 10, -4 }, { -27232, 10, -4 }, { 8749, 10, -4 }, { 12846, 10, -4 }, { 2893, 10, -4 }, { 12583, 10, -4 }, { -1284, 10, -4 }, { 14777, 10, -4 }, { 20466, 10, -4 }, { 7983, 10, -4 }, { 1107, 10, -4 }, { -13083, 10, -4 }, { 1502, 10, -4 }, { -11022, 10, -4 }, { 10939, 10, -4 }, { 3398, 10, -4 }, { -5863, 10, -4 }, { -5552, 10, -4 }, { 1627, 10, -3 }, { -2293, 10, -4 }, { -22292, 10, -4 }, { -11466, 10, -4 }, { -9671, 10, -4 }, { 1463, 10, -4 }, { -19394, 10, -4 }, { 17824, 10, -4 }, { 112, 10, -3 }, { -6842, 10, -4 }, { 22145, 10, -4 }, { -523, 10, -3 }, { 16878, 10, -4 }, { 1473, 10, -4 }, { 23558, 10, -4 }, { -10376, 10, -4 }, { -1318, 10, -3 }, { -859, 10, -4 }, { 24876, 10, -4 }, { 14416, 10, -4 }, { 19623, 10, -4 }, { -3588, 10, -4 }, { 17626, 10, -4 }, { -17213, 10, -4 }, { -14046, 10, -4 }, { -23392, 10, -4 }, { -35012, 10, -4 }, { -5385, 10, -4 }, { 10598, 10, -4 }, { 4183, 10, -4 }, { -2782, 10, -4 }, { -2811, 10, -3 }, { -21901, 10, -4 }, { -17532, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342760E00000001" }, { 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 { 1271877, 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 { 76281, 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 { "10165383 225 16589730945281758075", "10369192 42 16806190803352173134", "10928967 22 15912754124167582310", "11595378 159 13695878029590468136", "12363563 72 14261340362675401035", "13103583 49 8645951982706201508", "13224815 77 18409732889359219384", "13544653 18 11383826056734566728", "13726171 33 17203059602591826216", "13782708 43 16227472641707609499", "14341114 328 12252768962431534829", "14790565 3 18123760751077716217", "14932701 244 18044092590628007287", "15484559 13 15664202485969552884", "15664445 248 16979236547721104303", "17809404 112 14764050234595746084", "19309040 13 18119277114220967500", "19319366 153 18336264544324223625", "20775530 9 16626286696080820095", "21033648 144 17604710126872304996", "21033648 29 17095807629022481060", "21781051 124 17346585380248529277", "22393880 68 17917992828059710852", "22907989 373 17684093856684258564", "22956985 138 13492402764801017800", "23227448 37 17894642447753794745", "23559900 14 16629944561108016242", "238 59 18193828465402469678", "25265897 201 17912681009464734276", "27425 322 18333447625799449845", "340366 18 18127966404127251982", "3459 110 8358268050558039860", "463206 1 17986949653046651574", "508706 21 17531240682383729540", "5252454 2 16732991886048227058", "574716 61 18411412908413347140", "633830 44 18260553324850521896", "70251023 43 17699557349779054319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6231, 10, -1 }, { 1055, 10, -2 }, { 34, 10, -1 }, { 245, 10, -2 }, { 503, 10, -2 }, { 13, 10, -2 }, { -43, 10, -2 }, { 519, 10, -2 }, { -463, 10, -2 }, { 128, 10, -2 }, { -65, 10, -2 }, { -233, 10, -2 }, { -92, 10, -2 }, { -186, 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 { 1368378, 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 { 3314, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 3, 5, 7, 4, 2, 8, 10, 11, 9, 6, 12 } } } } }, 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 -0.68", "10 -0.8", "12 0.48", "14 0.14", "15 0.33", "16 -0.12", "17 0.49", "18 0.14", "19 -0.06", "2 -0.57", "20 0.49", "21 -0.14", "22 0.03", "23 0.05", "24 0.03", "25 0.1", "26 0.27", "27 0.27", "28 0.08", "29 0.62", "3 -0.53", "30 -0.15", "31 -0.15", "32 0.37", "33 0.37", "4 -0.53", "41 0.4", "48 0.45", "49 0.45", "5 -0.57", "50 0.15", "51 0.15", "52 0.37", "53 0.37", "54 0.45", "6 -0.53", "7 -0.57", "8 -0.81", "9 -0.84" } }, { 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 { 36, 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 { "15", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 cation", "1 9 cation", "6 11 12 13 14 16 17 rings", "6 11 12 15 19 20 22 rings", "6 14 16 18 21 23 24 rings", "6 21 24 25 28 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 288 } } }