PC-Compounds ::= { { id { id cid 71433751 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 28, 29, 29, 30 }, aid2 { 11, 38, 16, 18, 46, 19, 21, 47, 28, 52, 27, 14, 24, 25, 27, 50, 51, 11, 12, 14, 31, 16, 18, 13, 32, 33, 15, 17, 34, 19, 35, 16, 21, 22, 36, 37, 20, 20, 27, 23, 23, 26, 28, 39, 40, 41, 42, 43, 44, 29, 45, 30, 30, 48, 49 }, order { single, single, double, single, single, double, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 16, below 18, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 15, bottom 17, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 8, top 19, bottom 10, below 35, parity counterclockwise, 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 }, conformers { { x { { -20785, 10, -4 }, { 3943, 10, -4 }, { -132, 10, -2 }, { -3965, 10, -3 }, { 25265, 10, -4 }, { 51417, 10, -4 }, { -21721, 10, -4 }, { -39075, 10, -4 }, { -43581, 10, -4 }, { -14395, 10, -4 }, { -12936, 10, -4 }, { -3625, 10, -4 }, { 10687, 10, -4 }, { -28339, 10, -4 }, { 12625, 10, -4 }, { 1491, 10, -4 }, { 2046, 10, -3 }, { -1775, 10, -3 }, { -3183, 10, -3 }, { -26156, 10, -4 }, { 24027, 10, -4 }, { 34192, 10, -4 }, { 35838, 10, -4 }, { -52, 10, -1 }, { -36606, 10, -4 }, { 45234, 10, -4 }, { -30053, 10, -4 }, { 48795, 10, -4 }, { 57973, 10, -4 }, { 59755, 10, -4 }, { -12574, 10, -4 }, { -5093, 10, -4 }, { -4832, 10, -4 }, { 1262, 10, -3 }, { -28151, 10, -4 }, { 16626, 10, -4 }, { 21135, 10, -4 }, { -20663, 10, -4 }, { -55617, 10, -4 }, { -51911, 10, -4 }, { -59744, 10, -4 }, { -34608, 10, -4 }, { -28429, 10, -4 }, { -45324, 10, -4 }, { 43933, 10, -4 }, { -16966, 10, -4 }, { 16701, 10, -4 }, { 66483, 10, -4 }, { 69773, 10, -4 }, { -50137, 10, -4 }, { -47537, 10, -4 }, { 6094, 10, -3 } }, y { { 3901, 10, -4 }, { -2626, 10, -4 }, { -22989, 10, -4 }, { 895, 10, -4 }, { -14716, 10, -4 }, { -13101, 10, -4 }, { -32209, 10, -4 }, { 17218, 10, -4 }, { -26743, 10, -4 }, { 13949, 10, -4 }, { 1668, 10, -4 }, { 14137, 10, -4 }, { 13818, 10, -4 }, { 14445, 10, -4 }, { 2811, 10, -4 }, { 428, 10, -4 }, { 12727, 10, -4 }, { -11179, 10, -4 }, { 1241, 10, -4 }, { -11473, 10, -4 }, { -4269, 10, -4 }, { 7924, 10, -4 }, { -676, 10, -4 }, { 17619, 10, -4 }, { 29834, 10, -4 }, { 11503, 10, -4 }, { -2448, 10, -3 }, { -513, 10, -3 }, { 6873, 10, -4 }, { -14, 10, -2 }, { 23031, 10, -4 }, { 5684, 10, -4 }, { 23207, 10, -4 }, { 23298, 10, -4 }, { 2211, 10, -3 }, { 569, 10, -3 }, { 22543, 10, -4 }, { -4229, 10, -4 }, { 7628, 10, -4 }, { 24014, 10, -4 }, { 21547, 10, -4 }, { 38105, 10, -4 }, { 29123, 10, -4 }, { 3263, 10, -3 }, { 17934, 10, -4 }, { -30664, 10, -4 }, { -16527, 10, -4 }, { 9727, 10, -4 }, { -487, 10, -3 }, { -20066, 10, -4 }, { -35357, 10, -4 }, { -15026, 10, -4 } }, z { { -23121, 10, -4 }, { -28086, 10, -4 }, { -10592, 10, -4 }, { 20613, 10, -4 }, { -16779, 10, -4 }, { -13526, 10, -4 }, { 15875, 10, -4 }, { -5074, 10, -4 }, { 10832, 10, -4 }, { -2136, 10, -4 }, { -1135, 10, -3 }, { 8907, 10, -4 }, { 3382, 10, -4 }, { 4433, 10, -4 }, { -67, 10, -2 }, { -16403, 10, -4 }, { 1528, 10, -3 }, { -4903, 10, -4 }, { 111, 10, -2 }, { 5605, 10, -4 }, { -7823, 10, -4 }, { 11389, 10, -4 }, { 36, 10, -3 }, { 1768, 10, -4 }, { -12056, 10, -4 }, { 19279, 10, -4 }, { 11294, 10, -4 }, { -2749, 10, -4 }, { 16106, 10, -4 }, { 5074, 10, -4 }, { -7999, 10, -4 }, { 15753, 10, -4 }, { 1498, 10, -3 }, { -184, 10, -3 }, { 12318, 10, -4 }, { 22791, 10, -4 }, { 20144, 10, -4 }, { -28463, 10, -4 }, { 4386, 10, -4 }, { 10671, 10, -4 }, { -4944, 10, -4 }, { -5145, 10, -4 }, { -19278, 10, -4 }, { -181, 10, -2 }, { 27948, 10, -4 }, { -6014, 10, -4 }, { -20968, 10, -4 }, { 22216, 10, -4 }, { 2671, 10, -4 }, { 6892, 10, -4 }, { 14452, 10, -4 }, { -1394, 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 "0441FE1700000001" }, { 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 { 944555, 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 { 71181, 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 { "105312 117 18042111069206743069", "10906281 52 17846233110988448033", "11045977 3 18343304747610695346", "11370993 144 17918002654786414330", "11640471 11 14189313516661792299", "12035758 1 18339657680827535697", "12236239 1 16081378418653874957", "12553582 1 15285355141327381136", "12616971 3 16370441138530291608", "12633257 1 18340222876547562961", "13009979 54 17460046277898144723", "13140716 1 17489867180653237712", "13224815 77 15502369037436782388", "13583140 156 18201715171713234658", "13675066 3 18272932734989455120", "14178342 30 18186519903732363290", "15361156 5 18202002131933433804", "17349148 13 14476952398381086300", "17980427 26 17543608856993705165", "1813 80 17531811384320193718", "19377110 9 17168427177224722900", "20511986 3 16443063885249540108", "20554085 129 18043804287349719309", "20775530 9 16883306352351872946", "21033648 144 17560787815133136396", "21033648 29 18263924337175711797", "21792961 116 17916315949006323118", "22122407 14 16558757805806420105", "23402539 116 15430031046300608168", "23559900 14 18267317447554844006", "23569943 247 15408948903312839486", "3380486 145 17846217830063669705", "3459 110 17703228558653182190", "4015057 19 17703207594696427273", "460360 51 16988565744832169020", "463206 1 14418430913667999544", "484985 159 17968921089719138499", "5081480 168 14547090232664922300", "508706 21 18408325488447633147", "5104073 3 17417798566209386810", "602551 16 18187368757232577250" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56634, 10, -2 }, { 1152, 10, -2 }, { 258, 10, -2 }, { 205, 10, -2 }, { 1086, 10, -2 }, { 109, 10, -2 }, { 5, 10, -1 }, { -118, 10, -2 }, { -387, 10, -2 }, { -388, 10, -2 }, { -53, 10, -2 }, { 4, 10, -2 }, { 31, 10, -2 }, { 272, 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 { 1255392, 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 { 2958, 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, 8, 13, 14, 4, 3, 10, 16, 9, 2, 11, 15, 5, 6, 17, 7, 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 { "37", "1 -0.68", "11 0.48", "13 0.14", "14 0.33", "15 -0.12", "16 0.49", "17 0.14", "18 -0.06", "19 0.49", "2 -0.57", "20 0.03", "21 0.05", "22 -0.14", "23 0.03", "24 0.27", "25 0.27", "26 -0.15", "27 0.62", "28 0.08", "29 -0.15", "3 -0.53", "30 -0.15", "38 0.4", "4 -0.57", "45 0.15", "46 0.45", "47 0.45", "48 0.15", "49 0.15", "5 -0.53", "50 0.37", "51 0.37", "52 0.45", "6 -0.53", "7 -0.57", "8 -0.81", "9 -0.8" } }, { 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 { 26, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 cation", "1 9 donor", "6 10 11 12 13 15 16 rings", "6 10 11 14 18 19 20 rings", "6 13 15 17 21 22 23 rings", "6 22 23 26 28 29 30 rings" } } }, count { heavy-atom 30, 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 420 } } }