PC-Compounds ::= { { id { id cid 56588243 }, 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, f, 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, c, c, c, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35 }, aid2 { 34, 36, 16, 17, 11, 13, 37, 16, 23, 43, 13, 46, 47, 9, 10, 11, 12, 15, 13, 16, 17, 14, 18, 19, 21, 20, 38, 22, 24, 39, 20, 40, 41, 25, 42, 27, 28, 26, 44, 45, 25, 48, 49, 29, 30, 31, 50, 32, 51, 34, 52, 35, 53, 33, 54, 33, 55, 56, 36, 36, 57 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single } }, 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 { { -49282, 10, -4 }, { -64998, 10, -4 }, { -7779, 10, -4 }, { 33006, 10, -4 }, { 30036, 10, -4 }, { -15281, 10, -4 }, { 21985, 10, -4 }, { 11514, 10, -4 }, { 3069, 10, -4 }, { 7896, 10, -4 }, { 25261, 10, -4 }, { -841, 10, -4 }, { 19544, 10, -4 }, { -9142, 10, -4 }, { -1143, 10, -4 }, { -5296, 10, -4 }, { 33815, 10, -4 }, { 3305, 10, -4 }, { -13286, 10, -4 }, { -9306, 10, -4 }, { -13052, 10, -4 }, { 44247, 10, -4 }, { -2894, 10, -3 }, { -677, 10, -4 }, { -884, 10, -3 }, { -38558, 10, -4 }, { 52235, 10, -4 }, { 45905, 10, -4 }, { -39477, 10, -4 }, { -4657, 10, -3 }, { 61884, 10, -4 }, { 55551, 10, -4 }, { 63542, 10, -4 }, { -48407, 10, -4 }, { -555, 10, -2 }, { -56418, 10, -4 }, { 39786, 10, -4 }, { 1834, 10, -4 }, { 9673, 10, -4 }, { -19676, 10, -4 }, { -1259, 10, -3 }, { -1944, 10, -3 }, { -12657, 10, -4 }, { -29441, 10, -4 }, { -31526, 10, -4 }, { 14496, 10, -4 }, { 31391, 10, -4 }, { 2593, 10, -4 }, { -11943, 10, -4 }, { 5116, 10, -3 }, { 39788, 10, -4 }, { -33277, 10, -4 }, { -45937, 10, -4 }, { 68104, 10, -4 }, { 56812, 10, -4 }, { 71044, 10, -4 }, { -61735, 10, -4 } }, y { { -21138, 10, -4 }, { -17606, 10, -4 }, { 41043, 10, -4 }, { -3038, 10, -4 }, { 22877, 10, -4 }, { 19317, 10, -4 }, { 4285, 10, -3 }, { 11416, 10, -4 }, { 617, 10, -4 }, { 23834, 10, -4 }, { 11093, 10, -4 }, { -9904, 10, -4 }, { 30719, 10, -4 }, { -20161, 10, -4 }, { 1019, 10, -4 }, { 28764, 10, -4 }, { 791, 10, -4 }, { -1047, 10, -3 }, { -19596, 10, -4 }, { -9068, 10, -4 }, { -30683, 10, -4 }, { -6118, 10, -4 }, { 22707, 10, -4 }, { -20997, 10, -4 }, { -31085, 10, -4 }, { 11962, 10, -4 }, { -16083, 10, -4 }, { -2557, 10, -4 }, { 172, 10, -4 }, { 13762, 10, -4 }, { -22488, 10, -4 }, { -8961, 10, -4 }, { -18926, 10, -4 }, { -9817, 10, -4 }, { 3773, 10, -4 }, { -8017, 10, -4 }, { 25461, 10, -4 }, { 9137, 10, -4 }, { -2849, 10, -4 }, { -27367, 10, -4 }, { -8747, 10, -4 }, { -38668, 10, -4 }, { 9655, 10, -4 }, { 24194, 10, -4 }, { 32315, 10, -4 }, { 4896, 10, -3 }, { 4648, 10, -3 }, { -21316, 10, -4 }, { -39273, 10, -4 }, { -19062, 10, -4 }, { 4969, 10, -4 }, { -1354, 10, -4 }, { 22887, 10, -4 }, { -3025, 10, -3 }, { -623, 10, -3 }, { -23921, 10, -4 }, { 5167, 10, -4 } }, z { { -16136, 10, -4 }, { 5956, 10, -4 }, { -3334, 10, -4 }, { 23001, 10, -4 }, { 934, 10, -4 }, { -6399, 10, -4 }, { -847, 10, -3 }, { 5268, 10, -4 }, { 9765, 10, -4 }, { -516, 10, -4 }, { 6049, 10, -4 }, { 1324, 10, -4 }, { -3094, 10, -4 }, { 644, 10, -3 }, { 23059, 10, -4 }, { -3357, 10, -4 }, { 11113, 10, -4 }, { -12083, 10, -4 }, { 19846, 10, -4 }, { 2809, 10, -3 }, { -2001, 10, -4 }, { 2722, 10, -4 }, { -969, 10, -3 }, { -20326, 10, -4 }, { -15295, 10, -4 }, { -5515, 10, -4 }, { 833, 10, -3 }, { -10661, 10, -4 }, { -12912, 10, -4 }, { 5762, 10, -4 }, { 553, 10, -4 }, { -18438, 10, -4 }, { -12831, 10, -4 }, { -9034, 10, -4 }, { 9641, 10, -4 }, { 2241, 10, -4 }, { 267, 10, -4 }, { 29661, 10, -4 }, { -165, 10, -2 }, { 23988, 10, -4 }, { 38438, 10, -4 }, { 1715, 10, -4 }, { -7706, 10, -4 }, { -2054, 10, -3 }, { -5096, 10, -4 }, { -11578, 10, -4 }, { -9682, 10, -4 }, { -30679, 10, -4 }, { -21721, 10, -4 }, { 18723, 10, -4 }, { -15516, 10, -4 }, { -21706, 10, -4 }, { 1163, 10, -3 }, { 4914, 10, -4 }, { -28875, 10, -4 }, { -1889, 10, -3 }, { 18422, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F77D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 985177, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61004, 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 { "10076449 9 18341059545125375990", "11488393 25 17841715101846006743", "11578080 2 17170130376243350388", "11607047 403 16120452012904963089", "12166972 35 18131354132638380186", "12422481 6 17775563134967973223", "12608794 3 18197245635793645523", "12788726 201 18115866304986924672", "13690498 29 18041278764590249341", "13782708 43 17846769706932448071", "14068700 675 18131355181095878952", "14117953 113 18340754972099417253", "14674994 50 17489295400511001998", "14955137 171 18342736312747218865", "15183329 4 18412821374292816574", "16628084 112 18048600318268043230", "17349148 13 17418105333589029410", "19311894 1 18340195367608897631", "19319366 153 17530960272754119754", "20775438 99 17977646921070384750", "21792965 302 17603875546370523780", "21987440 362 16269137514335660225", "3383291 50 18336262362766492242", "340366 18 18341330097441304718", "563151 248 16917342645791451591", "563151 40 17836383556893389848", "563151 74 16557316428368085848", "6287921 2 18202008737782630007", "77296 10 14835295242401783734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69963, 10, -2 }, { 1289, 10, -2 }, { 414, 10, -2 }, { 199, 10, -2 }, { 219, 10, -2 }, { 307, 10, -2 }, { 76, 10, -2 }, { -694, 10, -2 }, { -241, 10, -2 }, { 9, 10, -2 }, { -146, 10, -2 }, { 22, 10, -2 }, { -102, 10, -2 }, { 23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 157063, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3706, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 110, 136, 144, 61, 139, 120, 47, 135, 156, 15, 155, 40, 146, 101, 160, 92, 38, 59, 177, 174, 189, 98, 87, 114, 29, 158, 192, 171, 169, 123, 130, 41, 84, 102, 85, 122, 46, 86, 199, 141, 188, 163, 55, 183, 132, 51, 100, 170, 105, 57, 143, 200, 107, 191, 134, 128, 103, 91, 157, 37, 52, 33, 175, 124, 138, 8, 99, 167, 64, 153, 152, 62, 43, 126, 90, 178, 111, 180, 164, 172, 96, 36, 97, 58, 149, 118, 56, 187, 7, 147, 65, 116, 117, 32, 95, 89, 20, 66, 194, 196, 69, 197, 13, 75, 78, 184, 54, 30, 140, 16, 77, 133, 125, 165, 129, 113, 104, 142, 185, 193, 35, 159, 72, 67, 190, 53, 161, 127, 26, 179, 108, 79, 181, 21, 131, 70, 137, 195, 121, 19, 24, 112, 63, 73, 186, 50, 34, 23, 151, 80, 173, 115, 5, 39, 42, 94, 68, 150, 22, 93, 168, 27, 88, 76, 31, 201, 71, 10, 109, 145, 74, 119, 17, 176, 82, 28, 106, 148, 25, 198, 2, 182, 49, 18, 166, 81, 6, 48, 83, 162, 3, 9, 44, 60, 14, 4, 45, 154, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.19", "10 -0.09", "11 -0.24", "13 -0.07", "15 -0.15", "16 0.72", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.09", "23 0.44", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.19", "35 -0.15", "36 0.19", "37 0.27", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "46 0.4", "47 0.4", "48 0.15", "49 0.15", "5 0.03", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 -0.88", "8 -0.05", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 cation", "1 7 donor", "5 5 8 10 11 13 rings", "6 12 14 18 21 24 25 rings", "6 22 27 28 31 32 33 rings", "6 26 29 30 34 35 36 rings", "6 9 12 14 15 19 20 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }