PC-Compounds ::= { { id { id cid 56642918 }, 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 }, element { o, o, o, n, n, n, n, n, 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 }, charge { { aid 1, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 5, 5, 21, 11, 12, 13, 18, 7, 19, 21, 40, 20, 22, 43, 10, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 14, 15, 16, 19, 17, 36, 18, 37, 18, 38, 39, 21, 41, 42, 23, 24, 25, 44, 26, 45, 27, 46, 27, 47, 48 }, order { single, double, double, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 19, rtop 14, rbottom 39, parity same, type planar } }, 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 }, conformers { { x { { 57817, 10, -4 }, { 36348, 10, -4 }, { -20238, 10, -4 }, { 34387, 10, -4 }, { 45814, 10, -4 }, { 2859, 10, -4 }, { -943, 10, -3 }, { -4471, 10, -3 }, { 33094, 10, -4 }, { 27064, 10, -4 }, { 32827, 10, -4 }, { 32769, 10, -4 }, { 37044, 10, -4 }, { 2668, 10, -3 }, { 50311, 10, -4 }, { 29585, 10, -4 }, { 53216, 10, -4 }, { 42852, 10, -4 }, { 12563, 10, -4 }, { -33368, 10, -4 }, { -20554, 10, -4 }, { -57898, 10, -4 }, { -60769, 10, -4 }, { -68283, 10, -4 }, { -74027, 10, -4 }, { -8154, 10, -3 }, { -84412, 10, -4 }, { 27574, 10, -4 }, { 43452, 10, -4 }, { 29561, 10, -4 }, { 16141, 10, -4 }, { 409, 10, -2 }, { 23242, 10, -4 }, { 25997, 10, -4 }, { 42517, 10, -4 }, { 58477, 10, -4 }, { 21485, 10, -4 }, { 63667, 10, -4 }, { 1047, 10, -3 }, { -10114, 10, -4 }, { -33394, 10, -4 }, { -33367, 10, -4 }, { -4307, 10, -3 }, { -52991, 10, -4 }, { -66189, 10, -4 }, { -7627, 10, -3 }, { -89628, 10, -4 }, { -94734, 10, -4 } }, y { { -36032, 10, -4 }, { -40612, 10, -4 }, { -19739, 10, -4 }, { 22322, 10, -4 }, { -32376, 10, -4 }, { -4868, 10, -4 }, { 778, 10, -4 }, { -831, 10, -3 }, { 44757, 10, -4 }, { 4356, 10, -3 }, { 30385, 10, -4 }, { 30359, 10, -4 }, { 8798, 10, -4 }, { -539, 10, -4 }, { 4491, 10, -4 }, { -14182, 10, -4 }, { -9152, 10, -4 }, { -18488, 10, -4 }, { 3685, 10, -4 }, { 569, 10, -4 }, { -7459, 10, -4 }, { -3995, 10, -4 }, { 9655, 10, -4 }, { -13308, 10, -4 }, { 13992, 10, -4 }, { -8969, 10, -4 }, { 4681, 10, -4 }, { 51626, 10, -4 }, { 48291, 10, -4 }, { 52003, 10, -4 }, { 42893, 10, -4 }, { 28646, 10, -4 }, { 28158, 10, -4 }, { 25689, 10, -4 }, { 31921, 10, -4 }, { 1167, 10, -3 }, { -21434, 10, -4 }, { -12139, 10, -4 }, { 14524, 10, -4 }, { 1091, 10, -3 }, { 6826, 10, -4 }, { 6968, 10, -4 }, { -18321, 10, -4 }, { 17233, 10, -4 }, { -23975, 10, -4 }, { 2462, 10, -3 }, { -16218, 10, -4 }, { 8058, 10, -4 } }, z { { -48, 10, -4 }, { 11, 10, -4 }, { 108, 10, -4 }, { -58, 10, -4 }, { -24, 10, -4 }, { 48, 10, -4 }, { 72, 10, -4 }, { 57, 10, -4 }, { 6874, 10, -4 }, { -7014, 10, -4 }, { 12024, 10, -4 }, { -12149, 10, -4 }, { -5, 10, -3 }, { -12, 10, -4 }, { -83, 10, -4 }, { -5, 10, -4 }, { -75, 10, -4 }, { -37, 10, -4 }, { 2, 10, -3 }, { 146, 10, -4 }, { 103, 10, -4 }, { 36, 10, -4 }, { 106, 10, -4 }, { -53, 10, -4 }, { 86, 10, -4 }, { -74, 10, -4 }, { -7, 10, -4 }, { 13348, 10, -4 }, { 6151, 10, -4 }, { -13498, 10, -4 }, { -6292, 10, -4 }, { 19215, 10, -4 }, { 16839, 10, -4 }, { -19375, 10, -4 }, { -16902, 10, -4 }, { -114, 10, -4 }, { 25, 10, -4 }, { -99, 10, -4 }, { -1, 10, -3 }, { 72, 10, -4 }, { 915, 10, -3 }, { -8757, 10, -4 }, { 1, 10, -3 }, { 178, 10, -4 }, { -107, 10, -4 }, { 14, 10, -3 }, { -144, 10, -4 }, { -24, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D6600000001" }, { 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 { 1014332, 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 { 60983, 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 { "10050765 1 18339079427473615127", "10162869 55 18270105933522991415", "10411042 1 18194683666843890786", "10595046 47 18270115863772248687", "11135609 127 18199742712325733873", "11719270 70 17703789181061572207", "11991303 11 17489305356577406527", "12166972 35 18343584001656979537", "13533116 47 18411138043216984327", "13785724 45 18127138476551898710", "13878862 14 18337655503933111493", "13955234 65 18339641239296730202", "14933364 13 18408886244305366121", "15183329 4 17632587076026530497", "15419008 47 17749667402999197013", "15439362 3 18051416464405845316", "15840311 113 18334013905059426805", "17844677 252 18410860954103775693", "17899979 129 18191593149753245588", "19301679 30 17979068281233493994", "19427546 62 18265052612236047898", "20157964 124 18411702122841945049", "21049683 271 18335144168568340876", "21130935 74 18410015477313033339", "21315763 28 18411981352463194431", "21315764 268 18408319978458396789", "21344244 78 18271794684772912432", "23081809 10 18060416950541325655", "23522609 53 17773058508596385681", "23559900 14 18410852178921120370", "249057 25 17917720084978165505", "249057 3 18342177786778605782", "255183 451 18199196088175864950", "3004659 81 18413670214258814227", "397830 11 17678187194900716793", "4073 2 18114748251680071731", "4144715 1 18042132106409739233", "44317340 157 18411695526415808605", "44555599 121 18272380750510067017", "68570916 9 18271242829042243735", "9962374 69 18411408536079149703" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51313, 10, -2 }, { 2244, 10, -2 }, { 488, 10, -2 }, { 75, 10, -2 }, { 5518, 10, -2 }, { 215, 10, -2 }, { 0, 10, 0 }, { -362, 10, -2 }, { -9, 10, -2 }, { -1275, 10, -2 }, { -1, 10, -2 }, { -49, 10, -2 }, { 54, 10, -2 }, { 7, 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 { 1091892, 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 { 2863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 33, 3, 21, 9, 7, 19, 30, 10, 17, 34, 2, 6, 29, 25, 26, 16, 27, 31, 13, 11, 8, 4, 5, 22, 20, 32, 23, 28, 12, 18, 14, 24 } } } } }, 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 { "36", "1 -0.52", "11 0.37", "12 0.37", "13 0.1", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.13", "19 0.3", "2 -0.52", "20 0.43", "21 0.57", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.06", "4 -0.84", "40 0.37", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.91", "6 -0.51", "7 -0.37", "8 -0.87" } }, { 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 { 9, 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 { "12", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "5 4 9 10 11 12 rings", "6 13 14 15 16 17 18 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }