PC-Compounds ::= { { id { id cid 72677389 }, 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 { f, 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 30, 18, 50, 19, 25, 31, 9, 10, 19, 11, 13, 16, 14, 17, 39, 9, 10, 11, 12, 32, 33, 34, 35, 36, 37, 14, 15, 14, 18, 38, 17, 20, 22, 40, 41, 21, 42, 43, 23, 24, 44, 25, 45, 26, 27, 46, 47, 48, 25, 49, 28, 51, 29, 52, 30, 53, 30, 54, 55, 56, 57 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 18, below 38, 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 { { 69587, 10, -4 }, { -5143, 10, -4 }, { -6651, 10, -4 }, { -65087, 10, -4 }, { -748, 10, -4 }, { 14402, 10, -4 }, { -21426, 10, -4 }, { 173, 10, -4 }, { -3284, 10, -4 }, { 393, 10, -3 }, { 12076, 10, -4 }, { -1178, 10, -3 }, { 3142, 10, -4 }, { -9654, 10, -4 }, { -25169, 10, -4 }, { 27342, 10, -4 }, { -31057, 10, -4 }, { 2026, 10, -4 }, { -2411, 10, -4 }, { -33047, 10, -4 }, { -44426, 10, -4 }, { 38631, 10, -4 }, { 1343, 10, -4 }, { -46425, 10, -4 }, { -52015, 10, -4 }, { 42672, 10, -4 }, { 45048, 10, -4 }, { 5313, 10, -3 }, { 55507, 10, -4 }, { 59548, 10, -4 }, { -70234, 10, -4 }, { -13531, 10, -4 }, { 3655, 10, -4 }, { 14589, 10, -4 }, { -1768, 10, -4 }, { 20799, 10, -4 }, { 10139, 10, -4 }, { 4562, 10, -4 }, { -22886, 10, -4 }, { 27601, 10, -4 }, { 29257, 10, -4 }, { -3129, 10, -4 }, { 1178, 10, -3 }, { -2893, 10, -3 }, { -48179, 10, -4 }, { -5187, 10, -4 }, { 11763, 10, -4 }, { 189, 10, -4 }, { -52457, 10, -4 }, { -5852, 10, -4 }, { 3774, 10, -3 }, { 42245, 10, -4 }, { 56274, 10, -4 }, { 60546, 10, -4 }, { -80736, 10, -4 }, { -70077, 10, -4 }, { -65145, 10, -4 } }, y { { -84, 10, -2 }, { 4315, 10, -3 }, { -48381, 10, -4 }, { 1406, 10, -4 }, { -27676, 10, -4 }, { 13234, 10, -4 }, { 21128, 10, -4 }, { -7035, 10, -4 }, { -1872, 10, -3 }, { -17486, 10, -4 }, { 1476, 10, -4 }, { 2038, 10, -4 }, { 22948, 10, -4 }, { 15531, 10, -4 }, { -936, 10, -4 }, { 19378, 10, -4 }, { 11324, 10, -4 }, { 31383, 10, -4 }, { -41208, 10, -4 }, { -12601, 10, -4 }, { 12428, 10, -4 }, { 11956, 10, -4 }, { -46894, 10, -4 }, { -11617, 10, -4 }, { 719, 10, -4 }, { 15486, 10, -4 }, { 155, 10, -3 }, { 8613, 10, -4 }, { -5323, 10, -4 }, { -1792, 10, -4 }, { 14321, 10, -4 }, { -19203, 10, -4 }, { -20374, 10, -4 }, { -18438, 10, -4 }, { -17131, 10, -4 }, { -5078, 10, -4 }, { 4742, 10, -4 }, { 29686, 10, -4 }, { 30953, 10, -4 }, { 29677, 10, -4 }, { 20239, 10, -4 }, { 26046, 10, -4 }, { 3461, 10, -3 }, { -2235, 10, -3 }, { 22291, 10, -4 }, { -42768, 10, -4 }, { -44514, 10, -4 }, { -57768, 10, -4 }, { -20646, 10, -4 }, { 48347, 10, -4 }, { 23555, 10, -4 }, { -1172, 10, -4 }, { 11353, 10, -4 }, { -13385, 10, -4 }, { 13008, 10, -4 }, { 20975, 10, -4 }, { 18676, 10, -4 } }, z { { 17807, 10, -4 }, { -14182, 10, -4 }, { -14127, 10, -4 }, { 11761, 10, -4 }, { -6143, 10, -4 }, { -4261, 10, -4 }, { 1996, 10, -4 }, { -7768, 10, -4 }, { -17256, 10, -4 }, { 3042, 10, -4 }, { -12924, 10, -4 }, { -357, 10, -3 }, { -4492, 10, -4 }, { -2115, 10, -4 }, { -86, 10, -4 }, { -7065, 10, -4 }, { 331, 10, -3 }, { -17285, 10, -4 }, { -5079, 10, -4 }, { 733, 10, -4 }, { 7318, 10, -4 }, { -421, 10, -4 }, { 8343, 10, -4 }, { 4735, 10, -4 }, { 7954, 10, -4 }, { 12454, 10, -4 }, { -7137, 10, -4 }, { 18613, 10, -4 }, { -98, 10, -3 }, { 11894, 10, -4 }, { 14932, 10, -4 }, { -21028, 10, -4 }, { -25563, 10, -4 }, { 5328, 10, -4 }, { 12374, 10, -4 }, { -13401, 10, -4 }, { -23232, 10, -4 }, { 4078, 10, -4 }, { 3868, 10, -4 }, { -3236, 10, -4 }, { -17847, 10, -4 }, { -2535, 10, -3 }, { -21012, 10, -4 }, { -1682, 10, -4 }, { 9747, 10, -4 }, { 16082, 10, -4 }, { 10652, 10, -4 }, { 8182, 10, -4 }, { 531, 10, -3 }, { -2237, 10, -3 }, { 1781, 10, -3 }, { -17274, 10, -4 }, { 2864, 10, -3 }, { -6228, 10, -4 }, { 1774, 10, -3 }, { 6233, 10, -4 }, { 23598, 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 "0454F80D00000001" }, { 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 { 870539, 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 { 61079, 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 { "1100329 8 18193559093253429959", "11719270 70 18410863153100313207", "12422481 6 18343025492620471292", "12788726 201 17617949470271729830", "12839892 36 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44 18411131472281505762", "23569917 315 18341897432873723671", "392239 28 17918278674938628577", "4093350 32 16988011479117971199", "4340502 62 17917716781394070101", "465052 167 17822019726071835624", "5104073 3 18266754656610483169", "5385378 56 18270129998377595259", "54039377 194 17604141516753179674", "56633871 153 18337662097092843794", "58807428 26 18412265021229358926", "6679774 75 18114475508625490634", "79837 15 18340775930633038059", "9981440 41 18412553111115478875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59814, 10, -2 }, { 1337, 10, -2 }, { 476, 10, -2 }, { 153, 10, -2 }, { 129, 10, -2 }, { 535, 10, -2 }, { -7, 10, -2 }, { -406, 10, -2 }, { -1048, 10, -2 }, { -99, 10, -2 }, { 185, 10, -2 }, { 92, 10, -2 }, { -21, 10, -2 }, { -78, 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 { 1312601, 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 { 3283, 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, 27, 9, 15, 29, 25, 4, 2, 8, 14, 17, 30, 26, 12, 3, 5, 20, 13, 19, 18, 7, 16, 11, 23, 10, 28, 24, 21, 22, 6 } } } } }, 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 { "39", "1 -0.19", "10 0.22", "11 0.27", "12 -0.16", "13 0.45", "14 -0.33", "16 0.41", "17 -0.15", "18 0.28", "19 0.57", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.06", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.19", "31 0.28", "39 0.27", "4 -0.36", "44 0.15", "45 0.15", "49 0.15", "5 -0.51", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.81", "7 0.03", "8 0.16", "9 0.22" } }, { 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 { 62, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "4 5 8 9 10 rings", "5 7 12 14 15 17 rings", "6 15 17 20 21 24 25 rings", "6 22 26 27 28 29 30 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 31, 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 1 } } }