PC-Compounds ::= { { id { id cid 54675199 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 72, value 2 }, { aid 73, value 2 }, { aid 74, value 2 }, { aid 75, value 2 }, { aid 76, value 2 }, { aid 77, value 2 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 37, 37, 37 }, aid2 { 22, 27, 37, 27, 32, 36, 7, 8, 11, 21, 12, 15, 24, 9, 22, 38, 10, 16, 39, 13, 18, 27, 13, 40, 41, 14, 25, 42, 43, 17, 28, 29, 20, 44, 45, 19, 46, 47, 20, 26, 48, 23, 49, 50, 23, 30, 31, 51, 52, 53, 54, 55, 25, 56, 57, 58, 59, 60, 61, 32, 34, 35, 62, 63, 64, 33, 65, 66, 67, 68, 69, 70, 71, 33, 36, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, order { double, single, single, double, double, triple, 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, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 15, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 22, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 18, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 17, bottom 28, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 14, top 20, bottom 26, below 48, parity clockwise, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { -12017, 10, -4 }, { -51802, 10, -4 }, { -40115, 10, -4 }, { 67275, 10, -4 }, { 59351, 10, -4 }, { -8624, 10, -4 }, { 5088, 10, -4 }, { -16229, 10, -4 }, { -30664, 10, -4 }, { -39413, 10, -4 }, { -18054, 10, -4 }, { 13618, 10, -4 }, { -31876, 10, -4 }, { 29225, 10, -4 }, { 12582, 10, -4 }, { -32196, 10, -4 }, { 34441, 10, -4 }, { -52541, 10, -4 }, { -46614, 10, -4 }, { 27336, 10, -4 }, { -5178, 10, -4 }, { -7406, 10, -4 }, { -57046, 10, -4 }, { 2208, 10, -4 }, { 7357, 10, -4 }, { 49969, 10, -4 }, { -43639, 10, -4 }, { 32234, 10, -4 }, { 368, 10, -2 }, { -4965, 10, -3 }, { -47644, 10, -4 }, { 56077, 10, -4 }, { 4864, 10, -3 }, { 53512, 10, -4 }, { 57012, 10, -4 }, { 54544, 10, -4 }, { -56562, 10, -4 }, { -17706, 10, -4 }, { -34848, 10, -4 }, { -1965, 10, -3 }, { -1346, 10, -3 }, { -37718, 10, -4 }, { -30689, 10, -4 }, { 7643, 10, -4 }, { 12173, 10, -4 }, { -30229, 10, -4 }, { -24931, 10, -4 }, { 31147, 10, -4 }, { -51052, 10, -4 }, { -6087, 10, -3 }, { 31376, 10, -4 }, { 28629, 10, -4 }, { 2206, 10, -4 }, { -1289, 10, -4 }, { -13851, 10, -4 }, { -58838, 10, -4 }, { -66733, 10, -4 }, { -4751, 10, -4 }, { 11255, 10, -4 }, { -1822, 10, -4 }, { 12664, 10, -4 }, { 2532, 10, -3 }, { 4225, 10, -3 }, { 31526, 10, -4 }, { 32646, 10, -4 }, { -59549, 10, -4 }, { -49463, 10, -4 }, { -42279, 10, -4 }, { -45322, 10, -4 }, { -57753, 10, -4 }, { -40685, 10, -4 }, { 64283, 10, -4 }, { 48519, 10, -4 }, { 5074, 10, -3 }, { 57235, 10, -4 }, { 67522, 10, -4 }, { 5237, 10, -3 }, { -6293, 10, -3 }, { -48155, 10, -4 }, { -62505, 10, -4 } }, y { { -22452, 10, -4 }, { 24124, 10, -4 }, { 1302, 10, -3 }, { -5592, 10, -4 }, { -37098, 10, -4 }, { 6832, 10, -4 }, { 12462, 10, -4 }, { -1544, 10, -4 }, { -6297, 10, -4 }, { 5165, 10, -4 }, { 18302, 10, -4 }, { 513, 10, -4 }, { 13524, 10, -4 }, { 2165, 10, -4 }, { 21415, 10, -4 }, { -18927, 10, -4 }, { 10135, 10, -4 }, { -246, 10, -4 }, { -24712, 10, -4 }, { 23704, 10, -4 }, { -1791, 10, -4 }, { -12475, 10, -4 }, { -13415, 10, -4 }, { 2152, 10, -3 }, { -10654, 10, -4 }, { 10984, 10, -4 }, { 14367, 10, -4 }, { 8674, 10, -4 }, { -11135, 10, -4 }, { -32453, 10, -4 }, { -34612, 10, -4 }, { -3049, 10, -4 }, { -13707, 10, -4 }, { 16156, 10, -4 }, { 20118, 10, -4 }, { -26602, 10, -4 }, { 33579, 10, -4 }, { 5079, 10, -4 }, { -9232, 10, -4 }, { 2552, 10, -3 }, { 23904, 10, -4 }, { 22324, 10, -4 }, { 7673, 10, -4 }, { 31187, 10, -4 }, { 17157, 10, -4 }, { -16442, 10, -4 }, { -26667, 10, -4 }, { 4272, 10, -4 }, { -2048, 10, -4 }, { 6849, 10, -4 }, { 29583, 10, -4 }, { 29892, 10, -4 }, { -9585, 10, -4 }, { 4298, 10, -4 }, { -6779, 10, -4 }, { -11654, 10, -4 }, { -16393, 10, -4 }, { 29624, 10, -4 }, { 2645, 10, -3 }, { 15937, 10, -4 }, { -1906, 10, -3 }, { 5094, 10, -4 }, { 6228, 10, -4 }, { 19564, 10, -4 }, { -19132, 10, -4 }, { -37137, 10, -4 }, { -25845, 10, -4 }, { -40391, 10, -4 }, { -29785, 10, -4 }, { -38776, 10, -4 }, { -42985, 10, -4 }, { 15541, 10, -4 }, { 10212, 10, -4 }, { 26647, 10, -4 }, { 15854, 10, -4 }, { 21622, 10, -4 }, { 30012, 10, -4 }, { 40796, 10, -4 }, { 38923, 10, -4 }, { 28509, 10, -4 } }, z { { 16467, 10, -4 }, { 2188, 10, -4 }, { 18734, 10, -4 }, { -9777, 10, -4 }, { 4534, 10, -4 }, { -5526, 10, -4 }, { 119, 10, -3 }, { 5111, 10, -4 }, { 1713, 10, -4 }, { -4164, 10, -4 }, { -1014, 10, -3 }, { 6422, 10, -4 }, { -1473, 10, -3 }, { 7533, 10, -4 }, { -9085, 10, -4 }, { -7011, 10, -4 }, { -4893, 10, -4 }, { -10499, 10, -4 }, { -6118, 10, -4 }, { -6111, 10, -4 }, { -18074, 10, -4 }, { 10926, 10, -4 }, { -4137, 10, -4 }, { 13567, 10, -4 }, { 10758, 10, -4 }, { -6472, 10, -4 }, { 7095, 10, -4 }, { 21253, 10, -4 }, { 7755, 10, -4 }, { -19097, 10, -4 }, { 5642, 10, -4 }, { -5273, 10, -4 }, { 2, 10, -1 }, { -20662, 10, -4 }, { 3666, 10, -4 }, { 3396, 10, -4 }, { 1182, 10, -3 }, { 13729, 10, -4 }, { 11462, 10, -4 }, { -2083, 10, -4 }, { -18373, 10, -4 }, { -17713, 10, -4 }, { -23929, 10, -4 }, { -9868, 10, -4 }, { -19137, 10, -4 }, { -1747, 10, -3 }, { -4354, 10, -4 }, { -13662, 10, -4 }, { -21228, 10, -4 }, { -995, 10, -3 }, { -14402, 10, -4 }, { 2801, 10, -4 }, { -16015, 10, -4 }, { -26285, 10, -4 }, { -22304, 10, -4 }, { 6551, 10, -4 }, { -834, 10, -3 }, { 1127, 10, -3 }, { 17218, 10, -4 }, { 22076, 10, -4 }, { 15037, 10, -4 }, { 28991, 10, -4 }, { 24956, 10, -4 }, { 21103, 10, -4 }, { 13847, 10, -4 }, { -18703, 10, -4 }, { -27833, 10, -4 }, { -20763, 10, -4 }, { 15193, 10, -4 }, { 6402, 10, -4 }, { 4395, 10, -4 }, { -22632, 10, -4 }, { -28399, 10, -4 }, { -22052, 10, -4 }, { 1371, 10, -3 }, { 892, 10, -4 }, { 4174, 10, -4 }, { 6637, 10, -4 }, { 16347, 10, -4 }, { 1948, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034246FF00000001" }, { 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 { 1558558, 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 { 5589, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10595046 47 18339642351313457964", "10622 236 18269254885353284847", "11545043 162 17703792543566699073", "117089 54 18411704274869571678", "11796584 16 18131638855121965524", "12107183 9 18195810669807924329", "12107698 1 18200874105969962517", "12236239 1 18342459227121596028", "12633046 712 18272073998695738085", "13583140 156 17060621105328638901", "1361 2 18335979865671889258", "13782708 43 17417808491166612655", "14068700 675 18264481781761482754", "14118638 360 18339358673161098606", "14347332 77 18270959163226004143", "14790565 3 18113907021973596492", "14840074 17 17167864162356006495", "14856354 85 18272375269762025293", "15082195 135 17461167827224864588", "15183329 4 18187082862744905902", "15361156 5 18114755862440585254", "15439362 3 17841443527359237109", "15799311 1 18339654368531939838", "15840311 113 17896048667534375613", "17349148 13 13973691658455974600", "17844677 252 18059575844624258401", "18393751 57 15974093885707593265", "19958102 18 18262226815475660598", "21033648 29 16845279553900069785", "21236236 1 18409450310528434243", "21781055 127 17559677236260154281", "21814621 53 17561361764534063682", "22393880 68 17895459354590928845", "22950370 63 18410009935960916716", "23522609 53 18191050974176904916", "23559900 14 18335412499879508365", "23569914 152 17831542463389635255", "23569943 247 18045777888656229202", "24771293 8 18262235634035646820", "24771750 20 16811532445356678996", "3004659 81 18260263041375954506", "3459 83 18337391535100232394", "350125 39 18408884071004461209", "3610482 184 18262819422420633229", "4073 2 18261115226916241210", "497634 4 18408600388235329661", "5104073 3 18202560678991060392", "57527295 17 18339931514651107880", "59755656 520 18340202987044839389", "6086070 43 17703788111039455609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73298, 10, -2 }, { 1608, 10, -2 }, { 375, 10, -2 }, { 166, 10, -2 }, { 652, 10, -2 }, { 169, 10, -2 }, { 5, 10, -2 }, { 43, 10, -1 }, { 247, 10, -2 }, { -236, 10, -2 }, { -32, 10, -2 }, { -15, 10, -2 }, { -24, 10, -2 }, { -238, 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 { 1576726, 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 { 3972, 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, 2, 3 } } } } }, 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 { "21", "1 -0.57", "10 0.06", "12 -0.28", "14 0.28", "2 -0.43", "22 0.49", "25 -0.14", "26 0.06", "27 0.66", "29 -0.29", "3 -0.57", "32 0.49", "33 0.08", "36 0.49", "37 0.28", "4 -0.57", "5 -0.56", "61 0.15", "65 0.15", "7 0.14", "8 0.06" } }, { 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 { 38, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 19 30 31 hydrophobe", "3 26 34 35 hydrophobe", "6 14 17 26 29 32 33 rings", "6 6 7 8 12 22 25 rings", "6 6 8 9 10 11 13 rings", "6 7 12 14 15 17 20 rings", "6 9 10 16 18 19 23 rings" } } }, count { heavy-atom 37, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 6, covalent-unit 1, tautomers 2 } } }