PC-Compounds ::= { { id { id cid 55846155 }, 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 }, element { s, s, 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, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 26, 26, 27, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 3, 4, 8, 16, 13, 19, 28, 10, 10, 30, 31, 18, 28, 49, 25, 12, 14, 15, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 20, 21, 18, 22, 23, 43, 44, 25, 26, 22, 45, 23, 46, 47, 48, 27, 28, 29, 27, 29, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { double, double, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, 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, 58 }, conformers { { x { { -6337, 10, -3 }, { 54009, 10, -4 }, { -72391, 10, -4 }, { -69128, 10, -4 }, { -6299, 10, -4 }, { 46363, 10, -4 }, { 50763, 10, -4 }, { -53425, 10, -4 }, { -10276, 10, -4 }, { 44363, 10, -4 }, { 62869, 10, -4 }, { 64455, 10, -4 }, { 51327, 10, -4 }, { 53016, 10, -4 }, { 76186, 10, -4 }, { -51979, 10, -4 }, { -33737, 10, -4 }, { -23919, 10, -4 }, { 37479, 10, -4 }, { -45859, 10, -4 }, { -48978, 10, -4 }, { -36739, 10, -4 }, { -39856, 10, -4 }, { 11367, 10, -4 }, { 34451, 10, -4 }, { 27452, 10, -4 }, { 21395, 10, -4 }, { -2243, 10, -4 }, { 14397, 10, -4 }, { -49018, 10, -4 }, { -42676, 10, -4 }, { 5879, 10, -3 }, { 68703, 10, -4 }, { 71757, 10, -4 }, { 44023, 10, -4 }, { 47167, 10, -4 }, { 55841, 10, -4 }, { 42802, 10, -4 }, { 52732, 10, -4 }, { 80667, 10, -4 }, { 7483, 10, -3 }, { 83295, 10, -4 }, { -25875, 10, -4 }, { -24932, 10, -4 }, { -48004, 10, -4 }, { -53572, 10, -4 }, { -3202, 10, -3 }, { -37587, 10, -4 }, { -6449, 10, -4 }, { 29527, 10, -4 }, { 19086, 10, -4 }, { 6851, 10, -4 }, { -44973, 10, -4 }, { -41282, 10, -4 }, { -57482, 10, -4 }, { -33862, 10, -4 }, { -39815, 10, -4 }, { -46215, 10, -4 } }, y { { -15684, 10, -4 }, { 1968, 10, -4 }, { -9908, 10, -4 }, { -21556, 10, -4 }, { 28483, 10, -4 }, { 19614, 10, -4 }, { 3455, 10, -3 }, { -27524, 10, -4 }, { 22115, 10, -4 }, { 24622, 10, -4 }, { -3818, 10, -3 }, { -23258, 10, -4 }, { -15488, 10, -4 }, { -44786, 10, -4 }, { -45697, 10, -4 }, { -3369, 10, -4 }, { 16271, 10, -4 }, { 26841, 10, -4 }, { 8598, 10, -4 }, { -4071, 10, -4 }, { 7151, 10, -4 }, { 5749, 10, -4 }, { 1697, 10, -3 }, { 18233, 10, -4 }, { 18815, 10, -4 }, { 3197, 10, -4 }, { 23633, 10, -4 }, { 23255, 10, -4 }, { 8015, 10, -4 }, { -24734, 10, -4 }, { -33825, 10, -4 }, { -38979, 10, -4 }, { -22384, 10, -4 }, { -18831, 10, -4 }, { -19593, 10, -4 }, { -16111, 10, -4 }, { -43029, 10, -4 }, { -41163, 10, -4 }, { -55624, 10, -4 }, { -45448, 10, -4 }, { -56177, 10, -4 }, { -41198, 10, -4 }, { 29908, 10, -4 }, { 358, 10, -2 }, { -12199, 10, -4 }, { 7856, 10, -4 }, { 5093, 10, -4 }, { 25094, 10, -4 }, { 18264, 10, -4 }, { -4719, 10, -4 }, { 31637, 10, -4 }, { 3325, 10, -4 }, { -33857, 10, -4 }, { -1701, 10, -3 }, { -21585, 10, -4 }, { -27372, 10, -4 }, { -43363, 10, -4 }, { -3601, 10, -3 } }, z { { 31, 10, -2 }, { -6133, 10, -4 }, { 13005, 10, -4 }, { -8951, 10, -4 }, { 8984, 10, -4 }, { 24303, 10, -4 }, { 8829, 10, -4 }, { 10863, 10, -4 }, { -12956, 10, -4 }, { 12997, 10, -4 }, { 859, 10, -4 }, { -2673, 10, -4 }, { -1856, 10, -4 }, { -8814, 10, -4 }, { 581, 10, -4 }, { -1745, 10, -4 }, { -947, 10, -3 }, { -13627, 10, -4 }, { -4424, 10, -4 }, { -1426, 10, -3 }, { 6909, 10, -4 }, { -18122, 10, -4 }, { 3046, 10, -4 }, { -2533, 10, -4 }, { 4575, 10, -4 }, { -12479, 10, -4 }, { 552, 10, -3 }, { -1549, 10, -4 }, { -11533, 10, -4 }, { 24767, 10, -4 }, { 2785, 10, -4 }, { 11016, 10, -4 }, { -12763, 10, -4 }, { 423, 10, -3 }, { -8857, 10, -4 }, { 8254, 10, -4 }, { -1925, 10, -3 }, { -7319, 10, -4 }, { -7217, 10, -4 }, { -941, 10, -3 }, { 3449, 10, -4 }, { 7591, 10, -4 }, { -23966, 10, -4 }, { -7393, 10, -4 }, { -2114, 10, -3 }, { 16728, 10, -4 }, { -2789, 10, -3 }, { 9899, 10, -4 }, { -21523, 10, -4 }, { -19635, 10, -4 }, { 12523, 10, -4 }, { -17778, 10, -4 }, { 29266, 10, -4 }, { 24907, 10, -4 }, { 30927, 10, -4 }, { 2283, 10, -4 }, { 7333, 10, -4 }, { -7327, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0354250B00000001" }, { 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 { 715126, 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 { 55943, 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 { "10169797 241 18272942630800009494", "11387372 6 18261685779378468705", "117089 54 18336552629166639742", "11963148 33 18198052780386484126", "12342043 65 18337105675368360956", "12596602 18 16128107757945484717", "12661589 4 18187078443534957570", "12895837 130 8430308027257369337", "1361 4 18408045100450966102", "13782708 43 18409448055538689924", "14211702 104 18338804403605978502", "14556957 393 13984650422019739791", "14950920 106 18131358487925512217", "15019793 15 18339641256250824222", "15230672 131 17970061141801190167", "15352257 5 18335706043835796166", "15475509 35 18341892975002442724", "15510800 12 18261107491189615162", "16990366 60 18263915546205611498", "19611394 137 18197216954387703422", "21033648 29 11600006582949146717", "21130935 74 18341894130084836403", "229767 8 18335430062043850346", "2748736 6 9222934951398291454", "2838139 119 10159438487257091621", "312425 54 18343027696577472129", "32027 91 18338792304519126764", "3610482 184 14563084750793330901", "3862424 121 17677638456256079915", "4435113 14 18335432235444793642", "484989 97 18336268943072886862", "50009960 94 18191004739407740586", "5104073 3 17846498119018276448", "5718773 13 18409728422308459910", "8863177 126 18410293601576494812" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60137, 10, -2 }, { 2187, 10, -2 }, { 578, 10, -2 }, { 164, 10, -2 }, { 401, 10, -2 }, { 483, 10, -2 }, { -53, 10, -2 }, { 2596, 10, -2 }, { -277, 10, -2 }, { 823, 10, -2 }, { -106, 10, -2 }, { -114, 10, -2 }, { -25, 10, -2 }, { 415, 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 { 1216307, 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 { 3533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 129, 111, 79, 143, 132, 54, 47, 50, 33, 112, 99, 22, 27, 96, 73, 97, 110, 68, 123, 131, 12, 3, 119, 13, 44, 86, 42, 137, 91, 130, 4, 124, 23, 87, 121, 78, 64, 37, 138, 140, 75, 133, 109, 38, 104, 89, 25, 32, 17, 2, 49, 114, 24, 63, 8, 29, 55, 31, 81, 85, 115, 134, 135, 19, 107, 92, 139, 83, 100, 36, 5, 7, 6, 80, 103, 113, 66, 126, 76, 69, 14, 95, 142, 90, 105, 108, 62, 52, 117, 28, 88, 18, 51, 101, 16, 118, 102, 11, 35, 21, 125, 94, 65, 116, 74, 48, 57, 26, 127, 67, 43, 45, 77, 9, 61, 122, 20, 128, 106, 41, 58, 56, 82, 84, 10, 46, 72, 39, 141, 71, 34, 120, 59, 53, 93, 40, 30, 15, 60, 136, 98 } } } } }, 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 { "35", "1 1.45", "10 0.91", "13 0.23", "16 -0.01", "17 -0.14", "18 0.44", "19 0.1", "2 -0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 0.13", "26 -0.15", "27 -0.15", "28 0.54", "29 -0.15", "3 -0.65", "30 0.36", "31 0.36", "4 -0.65", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.73" } }, { 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 { 11, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "3 11 14 15 hydrophobe", "4 2 11 12 13 hydrophobe", "6 16 17 20 21 22 23 rings", "6 19 24 25 26 27 29 rings" } } }, count { heavy-atom 31, 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 2 } } }