PC-Compounds ::= { { id { id cid 53316384 }, 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 }, element { cl, s, o, o, o, o, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 43, 43, 43, 44, 44, 44 }, aid2 { 41, 36, 41, 22, 13, 35, 34, 37, 34, 37, 42, 42, 43, 42, 17, 18, 19, 14, 22, 55, 23, 24, 27, 30, 15, 16, 45, 17, 46, 47, 18, 48, 49, 50, 51, 52, 53, 20, 21, 54, 56, 57, 58, 59, 60, 61, 23, 25, 26, 28, 26, 62, 29, 30, 63, 64, 32, 65, 31, 66, 33, 32, 34, 67, 35, 68, 36, 38, 39, 69, 40, 70, 71, 72, 73, 41, 74, 44, 75, 76, 77, 78, 79 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 37, above 5, top 39, bottom 7, below 69, parity counterclockwise, 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 }, conformers { { x { { 87637, 10, -4 }, { 58887, 10, -4 }, { 17484, 10, -4 }, { 30263, 10, -4 }, { -55171, 10, -4 }, { -57444, 10, -4 }, { -78537, 10, -4 }, { -99502, 10, -4 }, { -94565, 10, -4 }, { 51087, 10, -4 }, { 21503, 10, -4 }, { -96, 10, -4 }, { 17841, 10, -4 }, { 33556, 10, -4 }, { 35021, 10, -4 }, { 45932, 10, -4 }, { 38862, 10, -4 }, { 49405, 10, -4 }, { 5491, 10, -3 }, { 56435, 10, -4 }, { 67876, 10, -4 }, { 1441, 10, -3 }, { 2094, 10, -4 }, { -12448, 10, -4 }, { -8974, 10, -4 }, { -18261, 10, -4 }, { 9233, 10, -4 }, { -18855, 10, -4 }, { -31093, 10, -4 }, { 20527, 10, -4 }, { -37621, 10, -4 }, { -31578, 10, -4 }, { 34336, 10, -4 }, { -50872, 10, -4 }, { 40006, 10, -4 }, { 53796, 10, -4 }, { -682, 10, -2 }, { 64446, 10, -4 }, { -68968, 10, -4 }, { 76953, 10, -4 }, { 75384, 10, -4 }, { -91211, 10, -4 }, { -113341, 10, -4 }, { -121146, 10, -4 }, { 32735, 10, -4 }, { 4278, 10, -3 }, { 25696, 10, -4 }, { 44511, 10, -4 }, { 54463, 10, -4 }, { 40271, 10, -4 }, { 30542, 10, -4 }, { 58672, 10, -4 }, { 41687, 10, -4 }, { 47195, 10, -4 }, { 18359, 10, -4 }, { 61361, 10, -4 }, { 468, 10, -2 }, { 62586, 10, -4 }, { 72078, 10, -4 }, { 66386, 10, -4 }, { 75509, 10, -4 }, { -10292, 10, -4 }, { 13133, 10, -4 }, { 385, 10, -3 }, { -1427, 10, -3 }, { -35492, 10, -4 }, { -36644, 10, -4 }, { 39284, 10, -4 }, { -69725, 10, -4 }, { 63523, 10, -4 }, { -67713, 10, -4 }, { -78558, 10, -4 }, { -60931, 10, -4 }, { 86582, 10, -4 }, { -117043, 10, -4 }, { -114502, 10, -4 }, { -131791, 10, -4 }, { -117436, 10, -4 }, { -119935, 10, -4 } }, y { { -27722, 10, -4 }, { -26512, 10, -4 }, { 9907, 10, -4 }, { -2461, 10, -3 }, { 384, 10, -3 }, { -19062, 10, -4 }, { 4638, 10, -4 }, { 1712, 10, -4 }, { 2089, 10, -4 }, { 30307, 10, -4 }, { 20218, 10, -4 }, { -7595, 10, -4 }, { -23336, 10, -4 }, { 27143, 10, -4 }, { 40413, 10, -4 }, { 18433, 10, -4 }, { 38364, 10, -4 }, { 17116, 10, -4 }, { 28878, 10, -4 }, { 42607, 10, -4 }, { 20899, 10, -4 }, { 12078, 10, -4 }, { 5888, 10, -4 }, { -10028, 10, -4 }, { 12332, 10, -4 }, { 2383, 10, -4 }, { -17823, 10, -4 }, { -22141, 10, -4 }, { 2746, 10, -4 }, { -20052, 10, -4 }, { -929, 10, -3 }, { -21531, 10, -4 }, { -19117, 10, -4 }, { -8997, 10, -4 }, { -22074, 10, -4 }, { -22595, 10, -4 }, { 5983, 10, -4 }, { -20217, 10, -4 }, { 20212, 10, -4 }, { -21629, 10, -4 }, { -25031, 10, -4 }, { 2744, 10, -4 }, { -32, 10, -3 }, { -1249, 10, -4 }, { 29279, 10, -4 }, { 46441, 10, -4 }, { 4616, 10, -3 }, { 8482, 10, -4 }, { 22951, 10, -4 }, { 48469, 10, -4 }, { 33807, 10, -4 }, { 11311, 10, -4 }, { 11252, 10, -4 }, { 23408, 10, -4 }, { 21034, 10, -4 }, { 4169, 10, -3 }, { 47407, 10, -4 }, { 49343, 10, -4 }, { 21622, 10, -4 }, { 10206, 10, -4 }, { 2464, 10, -3 }, { 23051, 10, -4 }, { -14939, 10, -4 }, { -27223, 10, -4 }, { -31747, 10, -4 }, { 12457, 10, -4 }, { -3089, 10, -3 }, { -1666, 10, -3 }, { -118, 10, -3 }, { -17563, 10, -4 }, { 2743, 10, -3 }, { 22348, 10, -4 }, { 22046, 10, -4 }, { -20199, 10, -4 }, { 8096, 10, -4 }, { -9606, 10, -4 }, { -2806, 10, -4 }, { -9511, 10, -4 }, { 7898, 10, -4 } }, z { { 25755, 10, -4 }, { 18425, 10, -4 }, { -34001, 10, -4 }, { 8402, 10, -4 }, { 9014, 10, -4 }, { 10034, 10, -4 }, { 481, 10, -3 }, { -1327, 10, -4 }, { 21183, 10, -4 }, { 5781, 10, -4 }, { -13624, 10, -4 }, { -15846, 10, -4 }, { 2307, 10, -4 }, { -17599, 10, -4 }, { -10117, 10, -4 }, { -15322, 10, -4 }, { 4571, 10, -4 }, { -46, 10, -3 }, { 19827, 10, -4 }, { 26317, 10, -4 }, { 20773, 10, -4 }, { -22309, 10, -4 }, { -16772, 10, -4 }, { -10275, 10, -4 }, { -11744, 10, -4 }, { -7588, 10, -4 }, { -2011, 10, -3 }, { -7438, 10, -4 }, { -1779, 10, -4 }, { -10362, 10, -4 }, { 1117, 10, -4 }, { -1681, 10, -4 }, { -1282, 10, -3 }, { 7114, 10, -4 }, { -707, 10, -4 }, { 2552, 10, -4 }, { 14792, 10, -4 }, { -5854, 10, -4 }, { 20137, 10, -4 }, { 824, 10, -4 }, { 1408, 10, -3 }, { 9433, 10, -4 }, { 1713, 10, -4 }, { -11224, 10, -4 }, { -28327, 10, -4 }, { -1502, 10, -3 }, { -10688, 10, -4 }, { -19674, 10, -4 }, { -20558, 10, -4 }, { 853, 10, -3 }, { 10088, 10, -4 }, { -223, 10, -4 }, { 4692, 10, -4 }, { 25422, 10, -4 }, { -3999, 10, -4 }, { 36071, 10, -4 }, { 28307, 10, -4 }, { 2024, 10, -3 }, { 30876, 10, -4 }, { 18965, 10, -4 }, { 13854, 10, -4 }, { -11103, 10, -4 }, { -29932, 10, -4 }, { -21685, 10, -4 }, { -9503, 10, -4 }, { 264, 10, -4 }, { 576, 10, -4 }, { -22105, 10, -4 }, { 22966, 10, -4 }, { -16313, 10, -4 }, { 11985, 10, -4 }, { 24939, 10, -4 }, { 27342, 10, -4 }, { -3915, 10, -4 }, { 7675, 10, -4 }, { 7413, 10, -4 }, { -9266, 10, -4 }, { -17378, 10, -4 }, { -1712, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8B2000000017" }, { 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 { 670495, 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 { 60989, 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 { "10006869 2 18202570587333354228", "11456790 92 18114469955099953354", "12422481 6 17971450010024164484", "12522641 24 18343302578763071680", "13383668 251 18186798119498900399", "13383668 362 18188499089208345035", "13617811 41 14620800405162814738", "14040221 304 12463277081940008090", "15406563 5 18060415786257315520", "15840311 113 18272089400453417699", "21792934 111 18259702290181830503", "4112364 45 17988923379549926444", "5104073 3 18263385688763994603", "9962374 69 18259987081011086695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 85021, 10, -2 }, { 3247, 10, -2 }, { 473, 10, -2 }, { 252, 10, -2 }, { 9947, 10, -2 }, { 37, 10, -1 }, { -6, 10, -2 }, { -437, 10, -2 }, { -2047, 10, -2 }, { -1439, 10, -2 }, { -163, 10, -2 }, { -274, 10, -2 }, { 111, 10, -2 }, { -154, 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 { 1796571, 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 { 4818, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 23, 64, 10, 71, 62, 12, 54, 105, 24, 110, 77, 63, 16, 75, 41, 72, 48, 101, 46, 79, 69, 81, 90, 73, 7, 39, 109, 59, 74, 104, 49, 67, 61, 36, 70, 33, 20, 19, 80, 89, 4, 51, 85, 83, 100, 15, 47, 29, 95, 9, 96, 84, 2, 103, 60, 40, 26, 52, 35, 58, 31, 87, 27, 28, 44, 92, 8, 82, 106, 25, 32, 5, 50, 13, 1, 57, 99, 21, 18, 97, 66, 34, 14, 91, 86, 45, 55, 56, 17, 65, 6, 22, 37, 88, 43, 93, 38, 107, 102, 30, 53, 3, 76, 94, 42, 98, 78, 11, 68, 108 } } } } }, 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 { "45", "1 -0.12", "10 -0.81", "11 -0.73", "12 0.05", "13 -0.41", "14 0.3", "17 0.27", "18 0.27", "19 0.27", "2 -0.08", "22 0.71", "23 -0.24", "24 -0.15", "25 -0.15", "27 0.44", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.11", "31 0.09", "32 -0.15", "33 -0.15", "34 0.63", "35 0.14", "36 0.04", "37 0.56", "38 -0.15", "4 -0.02", "40 -0.15", "41 0.16", "42 0.87", "43 0.28", "5 -0.43", "55 0.37", "6 -0.57", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.43", "70 0.15", "74 0.15", "8 -0.43", "9 -0.57" } }, { 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 { 152, 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 10 cation", "1 11 donor", "1 12 cation", "1 13 acceptor", "1 3 acceptor", "1 6 acceptor", "3 19 20 21 hydrophobe", "5 12 23 24 25 26 rings", "5 2 36 38 40 41 rings", "5 4 13 30 33 35 rings", "6 10 14 15 16 17 18 rings", "6 24 26 28 29 31 32 rings" } } }, count { heavy-atom 44, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }