PC-Compounds ::= { { id { id cid 70778860 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22 }, aid2 { 17, 11, 13, 21, 8, 10, 13, 9, 11, 14, 21, 39, 40, 9, 12, 23, 24, 25, 11, 26, 27, 28, 29, 30, 15, 17, 18, 16, 31, 32, 21, 33, 34, 19, 20, 35, 22, 36, 22, 37, 38 }, order { single, double, double, double, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 23, 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 }, conformers { { x { { 28728, 10, -4 }, { 11777, 10, -4 }, { -29464, 10, -4 }, { -56914, 10, -4 }, { -11556, 10, -4 }, { 16666, 10, -4 }, { -72365, 10, -4 }, { -1624, 10, -4 }, { 10805, 10, -4 }, { -6744, 10, -4 }, { 8166, 10, -4 }, { 167, 10, -3 }, { -25153, 10, -4 }, { 31004, 10, -4 }, { -34843, 10, -4 }, { -49069, 10, -4 }, { 37503, 10, -4 }, { 38408, 10, -4 }, { 51408, 10, -4 }, { 52313, 10, -4 }, { -59529, 10, -4 }, { 58813, 10, -4 }, { -5958, 10, -4 }, { 18213, 10, -4 }, { 8164, 10, -4 }, { -11969, 10, -4 }, { -9521, 10, -4 }, { -7205, 10, -4 }, { 9459, 10, -4 }, { 503, 10, -3 }, { -3336, 10, -3 }, { -32988, 10, -4 }, { -50517, 10, -4 }, { -51139, 10, -4 }, { 33509, 10, -4 }, { 56627, 10, -4 }, { 58078, 10, -4 }, { 69639, 10, -4 }, { -743, 10, -2 }, { -80385, 10, -4 } }, y { { -87, 10, -2 }, { -21803, 10, -4 }, { 20784, 10, -4 }, { -19789, 10, -4 }, { 6173, 10, -4 }, { 806, 10, -4 }, { -3002, 10, -4 }, { 16805, 10, -4 }, { 13603, 10, -4 }, { -7411, 10, -4 }, { -10118, 10, -4 }, { 19252, 10, -4 }, { 939, 10, -3 }, { -408, 10, -4 }, { -209, 10, -3 }, { 3041, 10, -4 }, { -4664, 10, -4 }, { 2752, 10, -4 }, { -576, 10, -3 }, { 1655, 10, -4 }, { -7915, 10, -4 }, { -2601, 10, -4 }, { 26087, 10, -4 }, { 21611, 10, -4 }, { 12794, 10, -4 }, { -14129, 10, -4 }, { -10168, 10, -4 }, { 22757, 10, -4 }, { 26871, 10, -4 }, { 10135, 10, -4 }, { -6894, 10, -4 }, { -9468, 10, -4 }, { 8067, 10, -4 }, { 10393, 10, -4 }, { 6014, 10, -4 }, { -9066, 10, -4 }, { 4099, 10, -4 }, { -3458, 10, -4 }, { 6867, 10, -4 }, { -9194, 10, -4 } }, z { { -22744, 10, -4 }, { -108, 10, -4 }, { -1986, 10, -4 }, { 2971, 10, -4 }, { 829, 10, -4 }, { 3715, 10, -4 }, { 169, 10, -4 }, { -577, 10, -4 }, { 7688, 10, -4 }, { 3121, 10, -4 }, { 1524, 10, -4 }, { -15338, 10, -4 }, { -56, 10, -4 }, { 3163, 10, -4 }, { 1443, 10, -4 }, { 244, 10, -4 }, { -8421, 10, -4 }, { 14553, 10, -4 }, { -8615, 10, -4 }, { 14361, 10, -4 }, { 1288, 10, -4 }, { 2777, 10, -4 }, { 3357, 10, -4 }, { 6586, 10, -4 }, { 18308, 10, -4 }, { -3764, 10, -4 }, { 13359, 10, -4 }, { -20721, 10, -4 }, { -164, 10, -2 }, { -20354, 10, -4 }, { 11173, 10, -4 }, { -6433, 10, -4 }, { -9407, 10, -4 }, { 8127, 10, -4 }, { 23691, 10, -4 }, { -1756, 10, -3 }, { 23235, 10, -4 }, { 2629, 10, -4 }, { -1209, 10, -4 }, { 692, 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 "0437FFEC00000001" }, { 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 { 742555, 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 { 30447, 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 { "11089746 13 13551471479565280383", "11963148 33 18261104201477944659", "12035758 1 17987781000227914762", "12166972 35 17022903458259579132", "12236239 1 17240201015257054272", "12730499 353 17632859720487020902", "12778500 126 15841285761304457163", "12916748 109 18341891883648220112", "13464513 79 18410856572529979204", "13533116 47 15698005111217734342", "13862211 1 18260827102871291843", "1420 363 18343864420303713659", "14251752 14 16950271893972731837", "14294032 229 17679020392454982917", "14341114 176 16845576417623191385", "15048467 5 13254791365307471522", "15183329 4 13767919109769221981", "17349148 13 17822296768515286869", "17844677 252 16917075442822364081", "1813 80 18336272275002144957", "18222031 100 18114183038072818804", "19141452 34 17632009844737007943", "20028762 73 18270678787545169719", "20281389 69 11743842456384900819", "20567600 347 18334014952177372330", "21150785 3 17967257507546498542", "21267235 1 18410016541757553585", "21521721 280 17775564282061864218", "21623969 137 17346884442040273807", "22224240 67 17561072635962807634", "22956985 138 17681542641906210770", "23402539 116 17458621181599693877", "23536379 177 14995997736040243331", "23557571 272 18340211795183805292", "23559900 14 17023469780126557929", "239999 70 18202285805642820742", "29717793 49 16515401841877808394", "3411729 13 18119526785392144448", "4325135 7 18410858789487783588", "4340502 62 16343703240145520310", "465052 167 18187083970582750322", "5104073 3 17987234430588949746", "59682541 35 18129937991663402331", "59755656 215 18412261723027142283", "7495541 125 17241053205430093585", "8272917 22 15339126719192830716" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42207, 10, -2 }, { 1466, 10, -2 }, { 171, 10, -2 }, { 131, 10, -2 }, { 1639, 10, -2 }, { 18, 10, -2 }, { 52, 10, -2 }, { -477, 10, -2 }, { -21, 10, -1 }, { 107, 10, -2 }, { 28, 10, -2 }, { -192, 10, -2 }, { 3, 10, -2 }, { 101, 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 { 87184, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2408, 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, 94, 307, 261, 100, 262, 204, 299, 305, 52, 143, 28, 176, 250, 173, 179, 202, 234, 193, 277, 56, 258, 127, 284, 296, 288, 47, 161, 265, 129, 107, 108, 191, 169, 263, 215, 16, 105, 278, 276, 109, 264, 30, 301, 274, 271, 231, 137, 69, 24, 182, 104, 275, 206, 178, 48, 142, 210, 159, 120, 223, 186, 170, 121, 188, 95, 240, 84, 184, 273, 53, 245, 96, 82, 207, 11, 254, 229, 300, 285, 79, 252, 306, 118, 39, 157, 212, 149, 243, 211, 65, 99, 297, 136, 289, 283, 126, 64, 115, 282, 125, 112, 86, 144, 40, 232, 226, 221, 76, 141, 77, 208, 298, 201, 148, 249, 70, 257, 153, 225, 189, 55, 246, 291, 217, 156, 36, 248, 74, 247, 286, 146, 280, 270, 235, 98, 168, 6, 147, 132, 92, 181, 268, 158, 230, 303, 199, 44, 42, 85, 216, 38, 139, 32, 220, 13, 222, 89, 177, 9, 116, 236, 219, 59, 33, 2, 160, 237, 145, 185, 114, 195, 197, 174, 71, 171, 162, 194, 58, 133, 165, 256, 218, 227, 192, 63, 19, 80, 304, 259, 203, 209, 23, 41, 241, 140, 134, 138, 78, 4, 166, 242, 124, 295, 18, 103, 266, 49, 15, 269, 214, 213, 172, 101, 102, 183, 122, 12, 123, 198, 27, 60, 152, 150, 279, 260, 272, 119, 154, 113, 8, 167, 17, 106, 196, 72, 111, 151, 93, 128, 81, 164, 180, 155, 239, 293, 91, 224, 54, 37, 290, 251, 20, 255, 67, 175, 205, 253, 302, 233, 29, 87, 292, 228, 3, 5, 50, 187, 10, 281, 73, 26, 244, 88, 163, 287, 57, 14, 7, 51, 294, 35, 21, 62, 238, 97, 75, 267, 34, 117, 25, 61, 135, 130, 190, 31, 22, 66, 83, 68, 45, 90, 200, 46, 110, 131, 43 } } } } }, 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 { "27", "1 -0.18", "10 0.36", "11 0.57", "13 0.57", "14 0.12", "15 0.06", "16 0.06", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.57", "22 -0.15", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "40 0.37", "5 -0.66", "6 -0.48", "7 -0.8", "8 0.3", "9 0.3" } }, { 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 { 6, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "6 14 17 18 19 20 22 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 6 } } }