PC-Compounds ::= { { id { id cid 53383153 }, 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 }, element { f, f, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31, 33, 33, 34, 34, 35 }, aid2 { 32, 32, 32, 13, 16, 28, 35, 10, 12, 16, 13, 14, 41, 18, 19, 11, 13, 36, 20, 21, 18, 23, 15, 37, 38, 17, 39, 40, 19, 22, 42, 43, 26, 28, 24, 44, 25, 45, 31, 46, 47, 29, 48, 27, 49, 27, 50, 30, 51, 32, 33, 30, 52, 53, 54, 55, 56, 34, 57, 35, 58, 59 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 13, below 36, 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, 58, 59 }, conformers { { x { { -47191, 10, -4 }, { -30113, 10, -4 }, { -33653, 10, -4 }, { -115, 10, -3 }, { 8807, 10, -4 }, { 26649, 10, -4 }, { 12808, 10, -4 }, { -15182, 10, -4 }, { 40179, 10, -4 }, { -1333, 10, -4 }, { -9838, 10, -4 }, { 22656, 10, -4 }, { -5578, 10, -4 }, { -21212, 10, -4 }, { -3376, 10, -3 }, { 16475, 10, -4 }, { -44267, 10, -4 }, { 36134, 10, -4 }, { 31326, 10, -4 }, { -7229, 10, -4 }, { -20302, 10, -4 }, { -56699, 10, -4 }, { 19346, 10, -4 }, { -15082, 10, -4 }, { -28155, 10, -4 }, { 46088, 10, -4 }, { -25545, 10, -4 }, { 3602, 10, -3 }, { 29338, 10, -4 }, { 42718, 10, -4 }, { -67308, 10, -4 }, { -33959, 10, -4 }, { 48666, 10, -4 }, { 46958, 10, -4 }, { 33388, 10, -4 }, { -3022, 10, -4 }, { -23577, 10, -4 }, { -13923, 10, -4 }, { -37891, 10, -4 }, { -31171, 10, -4 }, { -18304, 10, -4 }, { -40205, 10, -4 }, { -47079, 10, -4 }, { 834, 10, -4 }, { -22772, 10, -4 }, { -53971, 10, -4 }, { -60908, 10, -4 }, { 9122, 10, -4 }, { -12896, 10, -4 }, { -36284, 10, -4 }, { 56589, 10, -4 }, { 2665, 10, -3 }, { 5051, 10, -3 }, { -63523, 10, -4 }, { -70486, 10, -4 }, { -76107, 10, -4 }, { 57993, 10, -4 }, { 54652, 10, -4 }, { 27256, 10, -4 } }, y { { 33153, 10, -4 }, { 43724, 10, -4 }, { 43867, 10, -4 }, { -1864, 10, -3 }, { 11095, 10, -4 }, { 27482, 10, -4 }, { -8555, 10, -4 }, { -29723, 10, -4 }, { -2371, 10, -4 }, { -11783, 10, -4 }, { 637, 10, -4 }, { -17598, 10, -4 }, { -2033, 10, -3 }, { -3879, 10, -3 }, { -32819, 10, -4 }, { 3162, 10, -4 }, { -29571, 10, -4 }, { -14316, 10, -4 }, { 6033, 10, -4 }, { 9838, 10, -4 }, { 2899, 10, -4 }, { -23231, 10, -4 }, { -29675, 10, -4 }, { 21302, 10, -4 }, { 14363, 10, -4 }, { -23107, 10, -4 }, { 23565, 10, -4 }, { 18774, 10, -4 }, { -38349, 10, -4 }, { -35075, 10, -4 }, { -20291, 10, -4 }, { 35805, 10, -4 }, { 23837, 10, -4 }, { 36467, 10, -4 }, { 38221, 10, -4 }, { -17205, 10, -4 }, { -48043, 10, -4 }, { -41154, 10, -4 }, { -3993, 10, -3 }, { -23705, 10, -4 }, { -30303, 10, -4 }, { -22674, 10, -4 }, { -38762, 10, -4 }, { 8171, 10, -4 }, { -3831, 10, -4 }, { -13905, 10, -4 }, { -29944, 10, -4 }, { -32936, 10, -4 }, { 28332, 10, -4 }, { 16048, 10, -4 }, { -20616, 10, -4 }, { -47686, 10, -4 }, { -41807, 10, -4 }, { -13338, 10, -4 }, { -2947, 10, -3 }, { -15763, 10, -4 }, { 1908, 10, -3 }, { 43421, 10, -4 }, { 46128, 10, -4 } }, z { { -12256, 10, -4 }, { -20583, 10, -4 }, { 87, 10, -3 }, { 18116, 10, -4 }, { 8314, 10, -4 }, { 14253, 10, -4 }, { -3586, 10, -4 }, { 329, 10, -3 }, { -567, 10, -4 }, { -5111, 10, -4 }, { -6414, 10, -4 }, { -8421, 10, -4 }, { 6772, 10, -4 }, { 12791, 10, -4 }, { 19046, 10, -4 }, { 2985, 10, -4 }, { 8428, 10, -4 }, { -6602, 10, -4 }, { 3744, 10, -4 }, { -16569, 10, -4 }, { 2528, 10, -4 }, { 1466, 10, -3 }, { -1478, 10, -3 }, { -1778, 10, -3 }, { 1317, 10, -4 }, { -11107, 10, -4 }, { -8836, 10, -4 }, { 9664, 10, -4 }, { -19229, 10, -4 }, { -17385, 10, -4 }, { 4172, 10, -4 }, { -10153, 10, -4 }, { 11567, 10, -4 }, { 17723, 10, -4 }, { 1914, 10, -3 }, { -14472, 10, -4 }, { 7435, 10, -4 }, { 20616, 10, -4 }, { 26296, 10, -4 }, { 2457, 10, -3 }, { -6358, 10, -4 }, { 942, 10, -4 }, { 314, 10, -3 }, { -23665, 10, -4 }, { 10656, 10, -4 }, { 19736, 10, -4 }, { 22235, 10, -4 }, { -16332, 10, -4 }, { -2577, 10, -3 }, { 8333, 10, -4 }, { -9752, 10, -4 }, { -24085, 10, -4 }, { -20827, 10, -4 }, { -339, 10, -3 }, { -876, 10, -4 }, { 8847, 10, -4 }, { 8884, 10, -4 }, { 20748, 10, -4 }, { 23208, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FF100000001" }, { 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 { 788157, 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 { 50796, 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 18189312698233438107", "10165383 225 17682411247110795996", "10305334 12 17828444112984347842", "10906281 52 17754747352629817258", "1100329 8 17468475911484583891", "11227688 84 17699588947938679622", "11297750 10 18338251400501649134", "12293681 160 17690003332415269222", "12422481 6 17975130160465886179", "12788726 201 17751087014043732369", "13383665 225 18116173188579215284", "13540713 4 18411697660323399796", "140371 6 18118129301690750887", "15351339 4 17255680794450988176", "15484559 13 17474368198792217511", "15775530 1 18411414016736630630", "15840311 113 18128842844883299779", "16090146 7 15864359077401474314", "18681886 176 17243042067077146836", "1979834 28 17979090592664735858", "20600515 1 17244137446899189763", "20739085 24 17544763781619295825", "21639891 77 18194133914855848650", "22121540 332 18269286810002536068", "229495 10 17988361567341124695", "23536364 44 17116628844963881748", "23559900 14 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"2019.06.18" }, value fval { 1447729, 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 { 3615, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 122, 101, 68, 100, 12, 145, 46, 62, 48, 65, 14, 66, 117, 7, 82, 10, 35, 54, 90, 61, 91, 84, 43, 83, 2, 80, 28, 141, 49, 6, 34, 73, 60, 137, 52, 72, 127, 75, 107, 8, 94, 32, 58, 130, 86, 123, 140, 126, 33, 121, 17, 4, 5, 36, 23, 99, 97, 134, 113, 81, 38, 76, 129, 37, 3, 139, 21, 45, 104, 31, 92, 57, 118, 102, 69, 106, 120, 93, 27, 70, 108, 103, 24, 142, 55, 59, 26, 144, 50, 143, 119, 44, 115, 47, 124, 131, 41, 116, 148, 74, 89, 85, 147, 16, 111, 136, 30, 13, 133, 114, 95, 87, 98, 112, 110, 71, 128, 63, 42, 18, 64, 20, 11, 67, 105, 29, 109, 138, 53, 132, 125, 39, 79, 146, 25, 78, 15, 135, 51, 96, 77, 56, 22, 40, 19, 88 } } } } }, 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 { "43", "1 -0.34", "10 0.5", "11 -0.14", "12 0.12", "13 0.57", "14 0.3", "16 0.63", "18 0.18", "19 0.53", "2 -0.34", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.05", "29 -0.15", "3 -0.34", "30 -0.15", "32 1.16", "33 -0.15", "34 -0.15", "35 -0.01", "4 -0.57", "41 0.37", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.28", "7 -0.48", "8 -0.73", "9 -0.63" } }, { 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 { 1, 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 { "10", "1 31 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "5 6 28 33 34 35 rings", "6 11 20 21 24 25 27 rings", "6 12 18 23 26 29 30 rings", "6 7 9 12 16 18 19 rings" } } }, count { heavy-atom 35, 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 2 } } }