PC-Compounds ::= { { id { id cid 60193874 }, 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 }, element { o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33 }, aid2 { 16, 51, 17, 18, 20, 10, 12, 18, 14, 15, 20, 18, 21, 44, 17, 28, 45, 29, 30, 31, 11, 14, 34, 13, 16, 35, 13, 15, 36, 17, 37, 38, 39, 19, 40, 41, 24, 42, 25, 22, 23, 43, 26, 46, 47, 27, 48, 49, 25, 50, 52, 27, 53, 54, 55, 56, 29, 57, 58, 59, 60, 32, 61, 62, 33, 63, 64, 33, 65, 66, 67, 68 }, order { single, 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, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 16, bottom 13, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 15, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 12, bottom 17, below 37, 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 }, conformers { { x { { 23564, 10, -4 }, { -18651, 10, -4 }, { 2518, 10, -3 }, { 3763, 10, -4 }, { 18389, 10, -4 }, { 4056, 10, -4 }, { 41111, 10, -4 }, { -23071, 10, -4 }, { -57122, 10, -4 }, { 19632, 10, -4 }, { 8935, 10, -4 }, { 4121, 10, -4 }, { -354, 10, -4 }, { 15833, 10, -4 }, { -143, 10, -3 }, { 1529, 10, -3 }, { -14889, 10, -4 }, { 28025, 10, -4 }, { -11419, 10, -4 }, { -713, 10, -4 }, { 52367, 10, -4 }, { 56189, 10, -4 }, { 65059, 10, -4 }, { -16783, 10, -4 }, { -11976, 10, -4 }, { 64722, 10, -4 }, { 70753, 10, -4 }, { -37495, 10, -4 }, { -42585, 10, -4 }, { -63355, 10, -4 }, { -62341, 10, -4 }, { -77735, 10, -4 }, { -77073, 10, -4 }, { 29656, 10, -4 }, { 3887, 10, -4 }, { 2236, 10, -4 }, { 1495, 10, -4 }, { 24137, 10, -4 }, { 14117, 10, -4 }, { 7581, 10, -4 }, { 21402, 10, -4 }, { -15739, 10, -4 }, { 49883, 10, -4 }, { 42974, 10, -4 }, { -18891, 10, -4 }, { 62283, 10, -4 }, { 47577, 10, -4 }, { 63318, 10, -4 }, { 72237, 10, -4 }, { -2494, 10, -3 }, { 27473, 10, -4 }, { -15977, 10, -4 }, { 72439, 10, -4 }, { 5848, 10, -3 }, { 67905, 10, -4 }, { 81693, 10, -4 }, { -41206, 10, -4 }, { -40722, 10, -4 }, { -38442, 10, -4 }, { -38876, 10, -4 }, { -62922, 10, -4 }, { -58816, 10, -4 }, { -57612, 10, -4 }, { -6098, 10, -3 }, { -8404, 10, -3 }, { -82014, 10, -4 }, { -81037, 10, -4 }, { -83019, 10, -4 } }, y { { -3469, 10, -3 }, { -20247, 10, -4 }, { 4402, 10, -4 }, { 25767, 10, -4 }, { -4852, 10, -4 }, { 11122, 10, -4 }, { -124, 10, -3 }, { -16316, 10, -4 }, { -1873, 10, -4 }, { -8623, 10, -4 }, { -19697, 10, -4 }, { -4691, 10, -4 }, { -17967, 10, -4 }, { 3907, 10, -4 }, { 755, 10, -3 }, { -33602, 10, -4 }, { -18407, 10, -4 }, { -245, 10, -4 }, { 14792, 10, -4 }, { 22076, 10, -4 }, { 3091, 10, -4 }, { 17511, 10, -4 }, { -4588, 10, -4 }, { 26094, 10, -4 }, { 29701, 10, -4 }, { 16603, 10, -4 }, { 2553, 10, -4 }, { -16035, 10, -4 }, { -1949, 10, -4 }, { -2181, 10, -4 }, { 10211, 10, -4 }, { 1855, 10, -4 }, { 9969, 10, -4 }, { -11957, 10, -4 }, { -18343, 10, -4 }, { -4323, 10, -4 }, { -26069, 10, -4 }, { 11088, 10, -4 }, { 1533, 10, -4 }, { -41358, 10, -4 }, { -35283, 10, -4 }, { 12335, 10, -4 }, { 1887, 10, -4 }, { -4339, 10, -4 }, { -14945, 10, -4 }, { 21548, 10, -4 }, { 24128, 10, -4 }, { -15226, 10, -4 }, { -3789, 10, -4 }, { 31572, 10, -4 }, { -43592, 10, -4 }, { 38178, 10, -4 }, { 24364, 10, -4 }, { 17971, 10, -4 }, { -2702, 10, -4 }, { 284, 10, -3 }, { -19886, 10, -4 }, { -22894, 10, -4 }, { 1336, 10, -4 }, { 5079, 10, -4 }, { -1208, 10, -3 }, { 5097, 10, -4 }, { 19267, 10, -4 }, { 10082, 10, -4 }, { -6987, 10, -4 }, { 7671, 10, -4 }, { 20082, 10, -4 }, { 5043, 10, -4 } }, z { { -2276, 10, -3 }, { -14164, 10, -4 }, { 24464, 10, -4 }, { -30497, 10, -4 }, { 4513, 10, -4 }, { -12282, 10, -4 }, { 8847, 10, -4 }, { 8352, 10, -4 }, { 4133, 10, -4 }, { -9532, 10, -4 }, { -11275, 10, -4 }, { 7294, 10, -4 }, { 983, 10, -4 }, { -17537, 10, -4 }, { 142, 10, -4 }, { -11336, 10, -4 }, { -2618, 10, -4 }, { 13387, 10, -4 }, { 5451, 10, -4 }, { -19644, 10, -4 }, { 16755, 10, -4 }, { 13671, 10, -4 }, { 13262, 10, -4 }, { -1611, 10, -4 }, { -13546, 10, -4 }, { 1051, 10, -4 }, { 1015, 10, -4 }, { 7518, 10, -4 }, { 4838, 10, -4 }, { 17362, 10, -4 }, { -2243, 10, -4 }, { 14454, 10, -4 }, { 1552, 10, -4 }, { -12273, 10, -4 }, { -20914, 10, -4 }, { 18079, 10, -4 }, { 8181, 10, -4 }, { -17236, 10, -4 }, { -28104, 10, -4 }, { -11865, 10, -4 }, { -2404, 10, -4 }, { 15086, 10, -4 }, { 27354, 10, -4 }, { -606, 10, -4 }, { 17506, 10, -4 }, { 21851, 10, -4 }, { 12308, 10, -4 }, { 11353, 10, -4 }, { 21521, 10, -4 }, { 2973, 10, -4 }, { -22637, 10, -4 }, { -18981, 10, -4 }, { 863, 10, -4 }, { -7858, 10, -4 }, { -8172, 10, -4 }, { 1353, 10, -4 }, { 17071, 10, -4 }, { -401, 10, -4 }, { -4787, 10, -4 }, { 12396, 10, -4 }, { 22005, 10, -4 }, { 24211, 10, -4 }, { 1774, 10, -4 }, { -13102, 10, -4 }, { 12951, 10, -4 }, { 22683, 10, -4 }, { 291, 10, -3 }, { -6232, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967C5200000001" }, { 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 { 7467, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60903, 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 { "10165383 225 18131070446391672536", "10190108 129 17894345554171487858", "10906281 52 18336274529949353371", "11297750 10 17977110059075874150", "11578080 2 18129111017612583416", "12422481 6 18261389009105799789", "13540713 4 18122624942421903885", "14028597 1 16878218684437478737", "14400156 260 17822594749294767421", "14674994 50 14924239247688317832", "14840074 17 18334572494940164020", "14849402 71 16733839725171508485", "15131766 46 16555349475086597208", "15183329 4 10159702416970612688", "15238133 3 17530972371592270923", "15461852 350 18131064987826284367", "15840311 113 18334857276715229657", "15849732 13 18259703415268102649", "17980427 23 18337668745242938239", "20465049 17 10447926166098289717", "21033648 29 18058156396730035466", "21344244 246 11527407994931127060", "22121540 332 18059014973472048748", "22182313 1 18265048025374181751", "22224240 67 18060412534302115291", "23419403 2 17985830320144551590", "24771293 8 18412545406139081281", "350125 39 18413103992157849192", "4093350 32 16343431613170012774", "46939830 39 18200877391130218129", "552612 73 18199755739166614628", "57527452 28 15357696375269041634", "58260988 393 17168135707294709220", "6523845 18 12247673834370847745", "9962374 69 12685385110147546347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63074, 10, -2 }, { 1707, 10, -2 }, { 309, 10, -2 }, { 209, 10, -2 }, { 1165, 10, -2 }, { 71, 10, -2 }, { -69, 10, -2 }, { -481, 10, -2 }, { 1107, 10, -2 }, { -61, 10, -2 }, { -237, 10, -2 }, { -108, 10, -2 }, { -35, 10, -2 }, { 139, 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 { 1344665, 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 { 3493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 9, 12, 8, 19, 11, 17, 4, 7, 21, 14, 18, 13, 20, 10, 3, 22, 16, 6, 15, 2 } } } } }, 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 { "32", "1 -0.68", "10 0.3", "12 0.44", "13 0.06", "14 0.3", "15 -0.03", "16 0.28", "17 0.57", "18 0.69", "19 -0.15", "2 -0.57", "20 0.62", "21 0.3", "24 -0.15", "25 -0.14", "28 0.3", "29 0.27", "3 -0.57", "30 0.27", "31 0.27", "4 -0.57", "42 0.15", "44 0.37", "45 0.37", "5 -0.66", "50 0.15", "51 0.4", "52 0.15", "6 -0.47", "7 -0.73", "8 -0.73", "9 -0.81" } }, { 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 { 118, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 donor", "1 9 cation", "5 21 22 23 26 27 rings", "5 9 30 31 32 33 rings", "6 6 15 19 20 24 25 rings", "8 5 6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }