PC-Compounds ::= { { id { id cid 56671035 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 12, 14, 16, 8, 12, 39, 10, 13, 16, 14, 23, 43, 15, 17, 9, 14, 34, 11, 35, 36, 12, 37, 38, 18, 19, 15, 20, 21, 17, 27, 24, 40, 25, 41, 22, 42, 26, 44, 26, 45, 29, 30, 28, 46, 28, 47, 48, 49, 50, 51, 52, 31, 53, 32, 54, 33, 55, 33, 56, 57 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 14, below 34, 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 }, conformers { { x { { -191, 10, -3 }, { 2904, 10, -3 }, { -22297, 10, -4 }, { 444, 10, -3 }, { -26119, 10, -4 }, { 36319, 10, -4 }, { -48923, 10, -4 }, { 15847, 10, -4 }, { 18102, 10, -4 }, { -14361, 10, -4 }, { 8583, 10, -4 }, { -3527, 10, -4 }, { -34655, 10, -4 }, { 27855, 10, -4 }, { -4587, 10, -3 }, { -28853, 10, -4 }, { -41186, 10, -4 }, { -3591, 10, -4 }, { 11958, 10, -4 }, { -32232, 10, -4 }, { -5446, 10, -3 }, { -40858, 10, -4 }, { 48354, 10, -4 }, { -12391, 10, -4 }, { 3158, 10, -4 }, { -51977, 10, -4 }, { -44385, 10, -4 }, { -9016, 10, -4 }, { 55632, 10, -4 }, { 5294, 10, -3 }, { 67497, 10, -4 }, { 64804, 10, -4 }, { 72083, 10, -4 }, { 13914, 10, -4 }, { 17465, 10, -4 }, { 28363, 10, -4 }, { -17103, 10, -4 }, { -10316, 10, -4 }, { 2743, 10, -4 }, { -6335, 10, -4 }, { 21402, 10, -4 }, { -23749, 10, -4 }, { 33811, 10, -4 }, { -63189, 10, -4 }, { -38907, 10, -4 }, { -21866, 10, -4 }, { 5782, 10, -4 }, { -58704, 10, -4 }, { -53509, 10, -4 }, { -36137, 10, -4 }, { -4587, 10, -3 }, { -1587, 10, -3 }, { 52171, 10, -4 }, { 47891, 10, -4 }, { 73165, 10, -4 }, { 68391, 10, -4 }, { 81322, 10, -4 } }, y { { -11182, 10, -4 }, { -6308, 10, -4 }, { -38651, 10, -4 }, { 2672, 10, -4 }, { -15633, 10, -4 }, { -936, 10, -4 }, { -22885, 10, -4 }, { 8813, 10, -4 }, { 22964, 10, -4 }, { -11899, 10, -4 }, { 33182, 10, -4 }, { -6872, 10, -4 }, { -5515, 10, -4 }, { -262, 10, -4 }, { -9443, 10, -4 }, { -29085, 10, -4 }, { -32084, 10, -4 }, { 35681, 10, -4 }, { 40127, 10, -4 }, { 817, 10, -3 }, { 308, 10, -4 }, { 17784, 10, -4 }, { -8271, 10, -4 }, { 45126, 10, -4 }, { 49574, 10, -4 }, { 13859, 10, -4 }, { -46549, 10, -4 }, { 52073, 10, -4 }, { -779, 10, -3 }, { -15984, 10, -4 }, { -15024, 10, -4 }, { -23218, 10, -4 }, { -22739, 10, -4 }, { 9093, 10, -4 }, { 23077, 10, -4 }, { 26184, 10, -4 }, { -4621, 10, -4 }, { -20653, 10, -4 }, { 4893, 10, -4 }, { 30349, 10, -4 }, { 38249, 10, -4 }, { 11772, 10, -4 }, { 4532, 10, -4 }, { -2655, 10, -4 }, { 28337, 10, -4 }, { 47076, 10, -4 }, { 54977, 10, -4 }, { 21319, 10, -4 }, { -47449, 10, -4 }, { -51222, 10, -4 }, { -51718, 10, -4 }, { 59425, 10, -4 }, { -1819, 10, -4 }, { -16833, 10, -4 }, { -14651, 10, -4 }, { -29223, 10, -4 }, { -2837, 10, -3 } }, z { { -6292, 10, -4 }, { 18226, 10, -4 }, { 836, 10, -3 }, { 11255, 10, -4 }, { 6631, 10, -4 }, { -3428, 10, -4 }, { -8447, 10, -4 }, { 4846, 10, -4 }, { 10303, 10, -4 }, { 14399, 10, -4 }, { 4583, 10, -4 }, { 5097, 10, -4 }, { 1408, 10, -4 }, { 76, 10, -2 }, { -6019, 10, -4 }, { 441, 10, -3 }, { -3713, 10, -4 }, { 10916, 10, -4 }, { -7032, 10, -4 }, { 3428, 10, -4 }, { -11289, 10, -4 }, { -187, 10, -3 }, { -4656, 10, -4 }, { 5633, 10, -4 }, { -12317, 10, -4 }, { -9229, 10, -4 }, { -6272, 10, -4 }, { -5983, 10, -4 }, { -16544, 10, -4 }, { 6022, 10, -4 }, { -17757, 10, -4 }, { 4811, 10, -4 }, { -7079, 10, -4 }, { -595, 10, -3 }, { 2127, 10, -3 }, { 8053, 10, -4 }, { 22105, 10, -4 }, { 19608, 10, -4 }, { 21025, 10, -4 }, { 19978, 10, -4 }, { -12071, 10, -4 }, { 9142, 10, -4 }, { -11636, 10, -4 }, { -17064, 10, -4 }, { -221, 10, -4 }, { 10568, 10, -4 }, { -21365, 10, -4 }, { -13353, 10, -4 }, { -12236, 10, -4 }, { -1172, 10, -3 }, { 3247, 10, -4 }, { -10097, 10, -4 }, { -24942, 10, -4 }, { 15541, 10, -4 }, { -27014, 10, -4 }, { 13121, 10, -4 }, { -8021, 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 "0360BB3B00000001" }, { 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 { 984295, 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 { 50777, 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 { "10483366 6 18265326210575222381", "10815517 723 18270971120188440945", "11513181 2 17978504570621247767", "12633046 712 18262516025704107831", "12788726 201 18116711816422463400", "13761468 95 17752482053791885093", "13782708 43 17632579310757495966", "14068700 675 18334012775155636012", "14117953 113 18339912720344102725", "14251757 5 18335140839024537792", "15183329 4 18334858281974940670", "15276724 80 18339928117696259572", "15328829 1 17314785201601550208", "15392192 29 18271819998983275485", "15876981 60 18334024882046094620", "16628084 112 17974851670602878659", "17492 89 18196367254894476543", "19311894 1 18410292510686580211", "19958102 18 18050853213302618086", "20775438 99 17549787395124244999", "21133410 32 16083084998587329354", "23559900 14 18269544113230390859", "24893992 56 18408881808063689501", "249057 3 18413103957971924199", "255183 313 17981910552285448688", "255183 451 18269839885615380575", "3103668 31 18262794043686202189", "4046055 25 18408044009618781684", "4280585 95 18410570669811621920", "437815 12 18131067113286092968", "44062 13 18341330071693060943", "49967989 163 18266481857546890230", "6608658 132 18262234400408432601", "6695519 79 8357708485297343935", "6700243 42 17842032994276915990", "70251023 43 18049446138872012771" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64159, 10, -2 }, { 1495, 10, -2 }, { 705, 10, -2 }, { 137, 10, -2 }, { 208, 10, -1 }, { 696, 10, -2 }, { -7, 10, -2 }, { -1755, 10, -2 }, { -644, 10, -2 }, { -565, 10, -2 }, { -97, 10, -2 }, { 97, 10, -2 }, { 4, 10, -2 }, { 37, 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 { 1388435, 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 { 3473, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 112, 242, 246, 73, 154, 204, 217, 13, 249, 236, 78, 140, 175, 29, 120, 184, 142, 150, 185, 214, 227, 168, 74, 183, 72, 210, 39, 164, 23, 33, 162, 144, 65, 37, 219, 155, 170, 126, 172, 179, 208, 9, 251, 90, 91, 174, 106, 169, 173, 167, 161, 114, 130, 209, 99, 8, 178, 212, 25, 64, 41, 7, 151, 60, 118, 156, 213, 135, 36, 82, 200, 94, 215, 137, 26, 89, 15, 211, 32, 152, 133, 196, 85, 92, 55, 229, 146, 149, 117, 188, 121, 27, 202, 237, 98, 93, 223, 232, 20, 127, 57, 96, 107, 203, 241, 157, 147, 30, 52, 134, 145, 129, 51, 111, 3, 191, 250, 247, 2, 67, 18, 116, 216, 86, 105, 46, 69, 123, 21, 228, 62, 240, 159, 192, 239, 136, 110, 6, 28, 31, 12, 128, 138, 58, 187, 97, 68, 182, 198, 206, 4, 132, 177, 148, 220, 189, 190, 38, 40, 153, 34, 14, 233, 234, 45, 231, 87, 50, 244, 47, 109, 193, 230, 81, 238, 79, 10, 35, 80, 115, 102, 119, 195, 49, 11, 95, 83, 100, 44, 101, 186, 71, 84, 63, 103, 48, 235, 122, 224, 226, 225, 143, 221, 19, 54, 22, 125, 53, 176, 76, 70, 180, 160, 42, 141, 75, 108, 61, 218, 199, 201, 222, 16, 113, 17, 77, 104, 194, 245, 171, 56, 158, 88, 166, 5, 197, 181, 243, 131, 205, 248, 66, 43, 59, 24, 207, 165, 163, 139, 124 } } } } }, 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 { "49", "1 -0.57", "10 0.36", "11 -0.14", "12 0.57", "13 0.12", "14 0.57", "15 0.18", "16 0.63", "17 0.39", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.06", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "39 0.37", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.48", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 -0.63", "8 0.36", "9 0.14" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "1 7 acceptor", "6 11 18 19 24 25 28 rings", "6 13 15 20 21 22 26 rings", "6 23 29 30 31 32 33 rings", "6 5 7 13 15 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }