PC-Compounds ::= { { id { id cid 53462765 }, 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 }, element { o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 14, 15, 15, 17, 12, 31, 13, 32, 16, 37, 18, 10, 11, 18, 30, 10, 18, 22, 12, 15, 23, 13, 24, 14, 25, 16, 26, 27, 28, 29, 19, 33, 34, 20, 35, 36, 21, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 23, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 14, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 11, below 27, 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 }, conformers { { x { { 9033, 10, -4 }, { 15527, 10, -4 }, { -8081, 10, -4 }, { -16962, 10, -4 }, { 18761, 10, -4 }, { -25133, 10, -4 }, { -30151, 10, -4 }, { -12441, 10, -4 }, { -28167, 10, -4 }, { -24067, 10, -4 }, { -5295, 10, -4 }, { -1286, 10, -3 }, { -11273, 10, -4 }, { 3429, 10, -4 }, { 9061, 10, -4 }, { 4993, 10, -4 }, { 29655, 10, -4 }, { -22127, 10, -4 }, { 35953, 10, -4 }, { 51189, 10, -4 }, { 57426, 10, -4 }, { -3847, 10, -3 }, { -4609, 10, -4 }, { -23544, 10, -4 }, { -16949, 10, -4 }, { 9308, 10, -4 }, { 14468, 10, -4 }, { -14, 10, -3 }, { 1106, 10, -4 }, { -1069, 10, -3 }, { -9653, 10, -4 }, { -26266, 10, -4 }, { 32669, 10, -4 }, { 33005, 10, -4 }, { 3266, 10, -3 }, { 32183, 10, -4 }, { 19519, 10, -4 }, { 5491, 10, -3 }, { 54401, 10, -4 }, { 54661, 10, -4 }, { 6834, 10, -3 }, { 54167, 10, -4 }, { -40557, 10, -4 }, { -35053, 10, -4 }, { -47672, 10, -4 } }, y { { -13343, 10, -4 }, { 6732, 10, -4 }, { -23705, 10, -4 }, { -38136, 10, -4 }, { -34128, 10, -4 }, { 14973, 10, -4 }, { 28826, 10, -4 }, { 5514, 10, -4 }, { 2239, 10, -3 }, { 21176, 10, -4 }, { -3455, 10, -4 }, { -16721, 10, -4 }, { -25325, 10, -4 }, { -26432, 10, -4 }, { -5847, 10, -4 }, { -33629, 10, -4 }, { 5328, 10, -4 }, { 14334, 10, -4 }, { 19075, 10, -4 }, { 18291, 10, -4 }, { 31985, 10, -4 }, { 32098, 10, -4 }, { 1459, 10, -4 }, { -14988, 10, -4 }, { -20619, 10, -4 }, { -31879, 10, -4 }, { -1158, 10, -3 }, { -28177, 10, -4 }, { -43845, 10, -4 }, { 4589, 10, -4 }, { -18027, 10, -4 }, { -36806, 10, -4 }, { -1256, 10, -4 }, { 925, 10, -4 }, { 25657, 10, -4 }, { 23629, 10, -4 }, { -38715, 10, -4 }, { 14081, 10, -4 }, { 1158, 10, -3 }, { 38874, 10, -4 }, { 31192, 10, -4 }, { 36317, 10, -4 }, { 31999, 10, -4 }, { 42104, 10, -4 }, { 2963, 10, -3 } }, z { { -6199, 10, -4 }, { 4155, 10, -4 }, { 23815, 10, -4 }, { 208, 10, -3 }, { -21246, 10, -4 }, { 18743, 10, -4 }, { -2485, 10, -3 }, { 207, 10, -3 }, { -3003, 10, -4 }, { -17289, 10, -4 }, { 10922, 10, -4 }, { 12296, 10, -4 }, { -324, 10, -4 }, { -4613, 10, -4 }, { 5953, 10, -4 }, { -17978, 10, -4 }, { 4075, 10, -4 }, { 6778, 10, -4 }, { 2332, 10, -4 }, { 1995, 10, -4 }, { -178, 10, -4 }, { 467, 10, -4 }, { 20712, 10, -4 }, { 14083, 10, -4 }, { -8455, 10, -4 }, { 2894, 10, -4 }, { 13613, 10, -4 }, { -2597, 10, -3 }, { -17487, 10, -4 }, { -7871, 10, -4 }, { 31551, 10, -4 }, { 4573, 10, -4 }, { -4155, 10, -4 }, { 13541, 10, -4 }, { 1047, 10, -3 }, { -6913, 10, -4 }, { -29786, 10, -4 }, { 11407, 10, -4 }, { -6056, 10, -4 }, { 7867, 10, -4 }, { -371, 10, -4 }, { -9688, 10, -4 }, { 11197, 10, -4 }, { -2345, 10, -4 }, { -4913, 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 "032FC6ED00000001" }, { 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 { 4331, 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 { 60955, 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 { "105312 117 18410295813648780356", "10670039 82 17539420130262843004", "11045515 52 17471561600377237422", "11101153 10 17467638530654362212", "12788726 201 18046328993094440538", "13004483 165 17763741396531410952", "13134695 92 16599537330876639547", "13149001 5 17980223901474650895", "14142880 1 18188483704598476380", "14910302 57 17340722925666890732", "17492 54 18119500345625302279", "20600515 1 17462302535819766347", "21339142 126 17910396422461196858", "21524375 3 18335128774345456625", "2255824 54 17838328580478124827", "22907989 373 18194108844798867540", "23419403 2 17763509103162235051", "23559900 14 18131082502908191166", "238 59 17976522936929894469", "2748010 2 18120399595459779971", "4409770 3 18198897213795488046", "9862522 239 18337675321033111752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39672, 10, -2 }, { 76, 10, -1 }, { 557, 10, -2 }, { 183, 10, -2 }, { 1676, 10, -2 }, { 133, 10, -2 }, { 54, 10, -2 }, { -103, 10, -1 }, { 0, 10, 0 }, { -459, 10, -2 }, { 288, 10, -2 }, { -148, 10, -2 }, { 38, 10, -2 }, { 174, 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 { 777033, 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 { 2355, 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, 221, 41, 7, 61, 225, 257, 167, 127, 146, 55, 23, 62, 26, 85, 79, 175, 115, 94, 12, 208, 108, 256, 25, 266, 154, 243, 217, 99, 165, 63, 244, 201, 100, 57, 211, 233, 50, 38, 188, 258, 28, 3, 120, 180, 269, 251, 96, 239, 210, 205, 45, 234, 292, 121, 116, 31, 202, 18, 162, 263, 21, 136, 164, 90, 118, 15, 171, 223, 219, 84, 36, 76, 253, 268, 242, 245, 231, 144, 131, 137, 135, 138, 77, 290, 149, 128, 117, 250, 124, 53, 222, 152, 122, 114, 6, 169, 143, 75, 265, 44, 51, 153, 42, 195, 168, 13, 78, 187, 65, 270, 215, 227, 177, 69, 46, 68, 33, 293, 181, 147, 11, 285, 200, 109, 158, 66, 89, 228, 182, 56, 272, 60, 83, 224, 209, 193, 186, 246, 58, 206, 130, 113, 281, 218, 71, 37, 22, 29, 216, 48, 151, 92, 214, 9, 289, 145, 98, 220, 212, 82, 274, 282, 106, 95, 87, 174, 10, 134, 125, 237, 159, 190, 240, 52, 283, 54, 4, 173, 278, 103, 81, 105, 67, 259, 172, 179, 247, 91, 24, 161, 163, 260, 70, 80, 184, 230, 74, 238, 30, 204, 119, 132, 166, 160, 261, 27, 271, 17, 232, 280, 199, 264, 64, 183, 126, 142, 97, 279, 107, 123, 176, 196, 170, 178, 156, 254, 111, 262, 101, 229, 19, 8, 155, 20, 275, 273, 133, 276, 194, 88, 235, 141, 286, 102, 39, 86, 35, 59, 40, 16, 150, 191, 236, 255, 203, 189, 129, 140, 139, 288, 277, 284, 148, 197, 198, 157, 291, 43, 207, 47, 248, 192, 72, 73, 93, 49, 104, 14, 267, 32, 2, 252, 110, 213, 34, 5, 241, 249, 287, 112, 226, 185 } } } } }, 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 { "23", "1 -0.56", "10 -0.02", "11 0.3", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.28", "18 0.69", "2 -0.56", "22 0.3", "3 -0.68", "30 0.37", "31 0.4", "32 0.4", "37 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.16", "8 -0.73", "9 -0.18" } }, { 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 { 102, 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 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 donor", "6 1 11 12 13 14 15 rings" } } }, count { heavy-atom 22, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }