PC-Compounds ::= { { id { id cid 72676839 }, 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, 61, 62 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 13, 45, 14, 18, 30, 33, 8, 10, 14, 11, 15, 18, 18, 27, 48, 9, 11, 34, 10, 12, 35, 13, 36, 37, 38, 16, 17, 39, 40, 15, 41, 42, 19, 43, 20, 44, 21, 46, 21, 47, 22, 23, 25, 24, 49, 50, 26, 51, 52, 26, 53, 54, 55, 28, 29, 30, 56, 31, 57, 32, 32, 58, 59, 60, 61, 62 }, order { single, single, double, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 34, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 35, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 36, 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, 61, 62 }, conformers { { x { { 13053, 10, -4 }, { -13946, 10, -4 }, { -24175, 10, -4 }, { -83999, 10, -4 }, { 487, 10, -4 }, { -19129, 10, -4 }, { -4087, 10, -3 }, { 3859, 10, -4 }, { 17897, 10, -4 }, { 14205, 10, -4 }, { -5631, 10, -4 }, { 30737, 10, -4 }, { 16793, 10, -4 }, { -11774, 10, -4 }, { -23096, 10, -4 }, { 3042, 10, -3 }, { 42319, 10, -4 }, { -27892, 10, -4 }, { 41686, 10, -4 }, { 53584, 10, -4 }, { 53269, 10, -4 }, { 65163, 10, -4 }, { 64252, 10, -4 }, { 78308, 10, -4 }, { 77998, 10, -4 }, { 8745, 10, -3 }, { -49991, 10, -4 }, { -62656, 10, -4 }, { -46311, 10, -4 }, { -71642, 10, -4 }, { -55298, 10, -4 }, { -67964, 10, -4 }, { -87105, 10, -4 }, { 3826, 10, -4 }, { 18396, 10, -4 }, { 17647, 10, -4 }, { -3473, 10, -4 }, { -5166, 10, -4 }, { 2746, 10, -3 }, { 11243, 10, -4 }, { -28944, 10, -4 }, { -29448, 10, -4 }, { 21494, 10, -4 }, { 42723, 10, -4 }, { 14934, 10, -4 }, { 41172, 10, -4 }, { 62426, 10, -4 }, { -44137, 10, -4 }, { 61854, 10, -4 }, { 56815, 10, -4 }, { 78572, 10, -4 }, { 814, 10, -2 }, { 81428, 10, -4 }, { 95209, 10, -4 }, { 92214, 10, -4 }, { -64998, 10, -4 }, { -36544, 10, -4 }, { -52422, 10, -4 }, { -74916, 10, -4 }, { -97312, 10, -4 }, { -80572, 10, -4 }, { -87074, 10, -4 } }, y { { -50256, 10, -4 }, { -40073, 10, -4 }, { 1298, 10, -3 }, { 12943, 10, -4 }, { -23187, 10, -4 }, { -8026, 10, -4 }, { 89, 10, -3 }, { -10344, 10, -4 }, { -16505, 10, -4 }, { -27394, 10, -4 }, { -7636, 10, -4 }, { -7462, 10, -4 }, { -41762, 10, -4 }, { -29042, 10, -4 }, { -20356, 10, -4 }, { 6104, 10, -4 }, { -13089, 10, -4 }, { 286, 10, -3 }, { 14044, 10, -4 }, { -5147, 10, -4 }, { 842, 10, -3 }, { 16819, 10, -4 }, { 31572, 10, -4 }, { 35088, 10, -4 }, { 12912, 10, -4 }, { 24204, 10, -4 }, { 10727, 10, -4 }, { 6949, 10, -4 }, { 24183, 10, -4 }, { 16624, 10, -4 }, { 33858, 10, -4 }, { 3008, 10, -3 }, { -98, 10, -3 }, { -2459, 10, -4 }, { -20791, 10, -4 }, { -25037, 10, -4 }, { 2024, 10, -4 }, { -15328, 10, -4 }, { -43317, 10, -4 }, { -44668, 10, -4 }, { -2636, 10, -3 }, { -17688, 10, -4 }, { 10602, 10, -4 }, { -23639, 10, -4 }, { -59382, 10, -4 }, { 24564, 10, -4 }, { -9793, 10, -4 }, { -8687, 10, -4 }, { 3705, 10, -3 }, { 34002, 10, -4 }, { 34956, 10, -4 }, { 45095, 10, -4 }, { 289, 10, -3 }, { 21536, 10, -4 }, { 27262, 10, -4 }, { -3646, 10, -4 }, { 27686, 10, -4 }, { 44332, 10, -4 }, { 37662, 10, -4 }, { -2092, 10, -4 }, { -671, 10, -3 }, { -4893, 10, -4 } }, z { { 10803, 10, -4 }, { 8032, 10, -4 }, { -17781, 10, -4 }, { 10881, 10, -4 }, { 2032, 10, -4 }, { -937, 10, -3 }, { -7008, 10, -4 }, { -3737, 10, -4 }, { -6584, 10, -4 }, { 4069, 10, -4 }, { -15184, 10, -4 }, { -4145, 10, -4 }, { 42, 10, -4 }, { 3077, 10, -4 }, { -2256, 10, -4 }, { -7372, 10, -4 }, { 1219, 10, -4 }, { -11797, 10, -4 }, { -5236, 10, -4 }, { 3354, 10, -4 }, { 126, 10, -4 }, { 2394, 10, -4 }, { 5097, 10, -4 }, { 9947, 10, -4 }, { 2004, 10, -4 }, { 4449, 10, -4 }, { -2431, 10, -4 }, { 2028, 10, -4 }, { -2398, 10, -4 }, { 652, 10, -3 }, { 2094, 10, -4 }, { 6551, 10, -4 }, { 10579, 10, -4 }, { 391, 10, -3 }, { -16733, 10, -4 }, { 14223, 10, -4 }, { -19827, 10, -4 }, { -22983, 10, -4 }, { -1855, 10, -4 }, { -8943, 10, -4 }, { -9311, 10, -4 }, { 6255, 10, -4 }, { -11626, 10, -4 }, { 3759, 10, -4 }, { 8022, 10, -4 }, { -7915, 10, -4 }, { 7642, 10, -4 }, { -6117, 10, -4 }, { -4085, 10, -4 }, { 12754, 10, -4 }, { 20923, 10, -4 }, { 6761, 10, -4 }, { -159, 10, -4 }, { 11682, 10, -4 }, { -4921, 10, -4 }, { 1787, 10, -4 }, { -5505, 10, -4 }, { 2177, 10, -4 }, { 10051, 10, -4 }, { 14386, 10, -4 }, { 17246, 10, -4 }, { 349, 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 "0454F5E700000002" }, { 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 { 1082995, 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 { 56119, 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 { "10 15 18260831500939005729", "10050765 1 18411418406072673878", "10055352 69 18131069381292920569", "10190206 1 18200296849533661863", "10675989 125 18340204082287743610", "10838868 160 18343011229192337105", "10930396 42 17095239242305068357", "11135609 201 18410288112676829643", "11273773 42 18272643567684217469", "11409948 8 18336275639258678939", "1200032 147 18333168371763585744", "12061779 8 16986615065439708553", "12522641 68 18202561795693750407", "12539765 74 18131073736484509878", "12895837 130 18130503145024808260", "12925494 130 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4 18131064930995009607", "20691028 202 18339919441799206264", "21033648 29 18334017233321373406", "21307412 95 11167935892386342525", "21424621 283 18411979178830090528", "21585482 111 18338234843213273980", "21756936 100 18341889731827517439", "21987483 16 17967256365428700579", "23729398 52 18121219784671117494", "24771293 8 18410293627415247661", "25269216 80 16773502378904639221", "3918712 181 18340764841223048401", "4339292 15 8790616888426958160", "4403749 210 18334574625950824637", "44802255 64 17131273592526427516", "4516262 110 18337943516165992805", "5104073 3 17968364741715760394", "5109719 28 18412554197298794001", "5385378 56 18334856074567309950", "5718773 13 8358261449515409804", "5758199 1 18410856559850948829", "5776283 40 18200872980251415912", "59682541 35 18187653513864956353", "636775 72 18269831094471895024", "9689198 14 18202569470704965813", "9896288 288 18043813302423108522" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6407, 10, -1 }, { 2559, 10, -2 }, { 533, 10, -2 }, { 107, 10, -2 }, { 442, 10, -2 }, { 4, 10, 0 }, { -18, 10, -2 }, { -3472, 10, -2 }, { 908, 10, -2 }, { -231, 10, -2 }, { 193, 10, -2 }, { 7, 10, -1 }, { 2, 10, -2 }, { 49, 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 { 1384668, 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 { 35, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 173, 133, 88, 106, 34, 150, 107, 18, 12, 135, 158, 48, 187, 127, 152, 101, 6, 119, 86, 123, 81, 46, 136, 71, 137, 16, 162, 139, 73, 183, 159, 67, 25, 79, 95, 179, 89, 24, 8, 186, 29, 99, 134, 80, 70, 72, 185, 66, 177, 171, 49, 153, 169, 28, 57, 141, 151, 19, 98, 76, 32, 145, 118, 40, 130, 168, 124, 149, 122, 129, 15, 51, 78, 39, 131, 45, 164, 155, 92, 120, 109, 31, 170, 90, 126, 163, 111, 21, 58, 35, 59, 161, 172, 50, 52, 132, 142, 69, 68, 13, 144, 63, 103, 37, 178, 154, 128, 115, 110, 94, 20, 55, 113, 23, 36, 138, 156, 84, 77, 174, 180, 56, 116, 91, 87, 105, 148, 30, 147, 157, 184, 10, 41, 125, 165, 65, 22, 140, 108, 160, 75, 38, 104, 26, 83, 114, 85, 27, 54, 96, 47, 121, 62, 166, 82, 100, 61, 60, 102, 64, 97, 14, 11, 74, 143, 176, 43, 182, 117, 53, 181, 175, 146, 167, 42, 93, 112, 3, 5, 44, 33, 9, 7, 4, 17, 1 } } } } }, 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 { "43", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.03", "22 -0.17", "23 0.14", "25 -0.29", "26 0.14", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.37", "5 -0.51", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 { 86, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "5 22 23 24 25 26 rings", "6 12 16 17 19 20 21 rings", "6 27 28 29 30 31 32 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }