PC-Compounds ::= { { id { id cid 68048432 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 28, 28, 29, 29, 29 }, aid2 { 15, 17, 15, 24, 28, 27, 28, 26, 29, 26, 11, 12, 15, 9, 10, 13, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 39, 40, 16, 18, 19, 20, 21, 22, 23, 26, 41, 24, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 27, 27, 53, 54, 55, 56, 57, 58 }, order { single, single, double, 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, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 13, lbottom 16, right 18, rtop 26, rbottom 41, parity any, type planar } }, 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 }, conformers { { x { { 50284, 10, -4 }, { 53967, 10, -4 }, { -39972, 10, -4 }, { -59116, 10, -4 }, { -20809, 10, -4 }, { -38424, 10, -4 }, { 32295, 10, -4 }, { 4968, 10, -4 }, { 12092, 10, -4 }, { 15218, 10, -4 }, { 23043, 10, -4 }, { 26094, 10, -4 }, { -5463, 10, -4 }, { -15845, 10, -4 }, { 46173, 10, -4 }, { -27495, 10, -4 }, { 644, 10, -2 }, { -15831, 10, -4 }, { -27296, 10, -4 }, { -38664, 10, -4 }, { 66748, 10, -4 }, { 69311, 10, -4 }, { 71233, 10, -4 }, { -38378, 10, -4 }, { -49761, 10, -4 }, { -26592, 10, -4 }, { -4931, 10, -3 }, { -53134, 10, -4 }, { -29733, 10, -4 }, { -26, 10, -4 }, { 5123, 10, -4 }, { 16555, 10, -4 }, { 19871, 10, -4 }, { 10219, 10, -4 }, { 28279, 10, -4 }, { 18673, 10, -4 }, { 21832, 10, -4 }, { 33599, 10, -4 }, { -10298, 10, -4 }, { -533, 10, -4 }, { -7391, 10, -4 }, { -18788, 10, -4 }, { -38795, 10, -4 }, { 62789, 10, -4 }, { 61461, 10, -4 }, { 77383, 10, -4 }, { 70453, 10, -4 }, { 6251, 10, -3 }, { 7922, 10, -3 }, { 65857, 10, -4 }, { 72134, 10, -4 }, { 81485, 10, -4 }, { -58391, 10, -4 }, { -52421, 10, -4 }, { -59632, 10, -4 }, { -23873, 10, -4 }, { -34562, 10, -4 }, { -37206, 10, -4 } }, y { { 1572, 10, -4 }, { -15003, 10, -4 }, { -19476, 10, -4 }, { -22265, 10, -4 }, { 38544, 10, -4 }, { 24979, 10, -4 }, { -1, 10, 0 }, { -6616, 10, -4 }, { 4098, 10, -4 }, { -1467, 10, -3 }, { -2041, 10, -4 }, { -20471, 10, -4 }, { -275, 10, -4 }, { 7433, 10, -4 }, { -8349, 10, -4 }, { -387, 10, -4 }, { 3901, 10, -4 }, { 2066, 10, -3 }, { -6066, 10, -4 }, { -2016, 10, -4 }, { 15291, 10, -4 }, { 7792, 10, -4 }, { -8892, 10, -4 }, { -13256, 10, -4 }, { -9343, 10, -4 }, { 2793, 10, -3 }, { -14849, 10, -4 }, { -2516, 10, -3 }, { 46933, 10, -4 }, { -13603, 10, -4 }, { 9255, 10, -4 }, { 11647, 10, -4 }, { -8174, 10, -4 }, { -22798, 10, -4 }, { 5881, 10, -4 }, { -8775, 10, -4 }, { -27851, 10, -4 }, { -25617, 10, -4 }, { -7973, 10, -4 }, { 6515, 10, -4 }, { 26667, 10, -4 }, { -4901, 10, -4 }, { 2409, 10, -4 }, { 12714, 10, -4 }, { 2435, 10, -3 }, { 17672, 10, -4 }, { -572, 10, -4 }, { 14996, 10, -4 }, { 12452, 10, -4 }, { -13243, 10, -4 }, { -16715, 10, -4 }, { -6754, 10, -4 }, { -10624, 10, -4 }, { -36035, 10, -4 }, { -21196, 10, -4 }, { 54985, 10, -4 }, { 41207, 10, -4 }, { 51335, 10, -4 } }, z { { 7193, 10, -4 }, { -8107, 10, -4 }, { 21789, 10, -4 }, { 7418, 10, -4 }, { 4276, 10, -4 }, { -1878, 10, -4 }, { -1357, 10, -4 }, { -10336, 10, -4 }, { -1934, 10, -4 }, { -18469, 10, -4 }, { 6767, 10, -4 }, { -9461, 10, -4 }, { -19507, 10, -4 }, { -11707, 10, -4 }, { -1308, 10, -4 }, { -6955, 10, -4 }, { 7821, 10, -4 }, { -9171, 10, -4 }, { 5807, 10, -4 }, { -1534, 10, -3 }, { 1772, 10, -3 }, { -6115, 10, -4 }, { 1263, 10, -3 }, { 979, 10, -3 }, { -11059, 10, -4 }, { -1995, 10, -4 }, { 1584, 10, -4 }, { 20217, 10, -4 }, { 11687, 10, -4 }, { -3489, 10, -4 }, { 4745, 10, -4 }, { -8537, 10, -4 }, { -25996, 10, -4 }, { -23863, 10, -4 }, { 12188, 10, -4 }, { 14236, 10, -4 }, { -2563, 10, -4 }, { -15544, 10, -4 }, { -25658, 10, -4 }, { -26595, 10, -4 }, { -12474, 10, -4 }, { 12442, 10, -4 }, { -25277, 10, -4 }, { 27611, 10, -4 }, { 14537, 10, -4 }, { 1876, 10, -3 }, { -13056, 10, -4 }, { -10809, 10, -4 }, { -5505, 10, -4 }, { 21135, 10, -4 }, { 5054, 10, -4 }, { 15884, 10, -4 }, { -17494, 10, -4 }, { 21379, 10, -4 }, { 28105, 10, -4 }, { 16198, 10, -4 }, { 19663, 10, -4 }, { 5016, 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 "040E563000000001" }, { 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 { 81282, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40753, 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 { "10 15 18338509837848231754", "11315181 36 17821445763758528766", "11578080 2 17344921724233763441", "12166972 35 16226050041112035710", "12596602 18 17603578647765313122", "13073987 5 18339353081730792778", "13540713 4 17915471492745278278", "13631057 29 17894345609652829219", "13782708 43 18338804403822763014", "14068700 675 17749675207023156131", "14844126 61 18409166611128020371", "14849402 71 16701169958140483754", "14856354 85 18270399507196157174", "15183329 4 9223242853372149326", "15188451 53 17313097588112182958", "15338160 23 18272093751583050993", "15475509 8 15123244268721303448", "16114785 44 18268156353847737049", "17844677 252 18201155465077287508", "19377110 9 17968106308832105212", "19611394 137 18334859476275984114", "20028762 73 16370718241378579930", "21033648 29 17917129642728053176", "21315759 148 18411704253705152886", "21344244 78 17842872016576149499", "21796203 349 17975723850075511219", "22956985 138 17540538350392456983", "23559900 14 17604423119613304525", "2747138 104 18338806705539396802", "3009799 131 11169906204665215654", "3418910 222 18261121815724069644", "376196 1 17193473746931167661", "392239 28 18334020522538159555", "4073 2 18336830771665044138", "4144715 1 18195251018832205318", "5104073 3 18266172838833808754", "57035037 87 17060064710476383465", "57527585 103 15793453711446274315", "6376802 137 18187657954539108387", "6703917 75 18260842514417028654", "90127 26 18201438017974913902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55661, 10, -2 }, { 1769, 10, -2 }, { 361, 10, -2 }, { 182, 10, -2 }, { 2756, 10, -2 }, { 53, 10, -1 }, { 27, 10, -2 }, { -462, 10, -2 }, { 776, 10, -2 }, { -604, 10, -2 }, { 151, 10, -2 }, { -86, 10, -2 }, { -67, 10, -2 }, { 229, 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 { 1174885, 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 { 3122, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 99, 88, 196, 211, 193, 98, 92, 78, 131, 19, 101, 199, 169, 213, 134, 191, 217, 161, 85, 34, 62, 54, 164, 107, 167, 229, 68, 109, 190, 178, 210, 146, 52, 100, 201, 77, 166, 48, 125, 95, 135, 216, 40, 120, 154, 108, 113, 102, 18, 145, 149, 71, 148, 203, 60, 129, 44, 127, 139, 185, 184, 227, 170, 73, 157, 29, 76, 74, 119, 91, 36, 93, 192, 176, 14, 147, 187, 116, 175, 152, 156, 215, 218, 200, 207, 231, 128, 194, 111, 221, 46, 133, 202, 205, 130, 28, 226, 49, 220, 70, 72, 79, 69, 153, 37, 155, 105, 90, 188, 75, 123, 165, 177, 159, 6, 84, 158, 223, 132, 66, 80, 186, 31, 57, 122, 204, 179, 183, 30, 114, 138, 103, 150, 82, 26, 230, 96, 16, 168, 45, 27, 144, 22, 174, 15, 208, 86, 212, 67, 137, 181, 222, 197, 198, 81, 11, 195, 219, 38, 206, 3, 142, 13, 43, 228, 140, 124, 97, 56, 5, 24, 115, 41, 10, 35, 47, 89, 21, 110, 8, 42, 33, 160, 171, 104, 63, 65, 94, 7, 39, 112, 126, 59, 173, 53, 58, 121, 189, 182, 117, 224, 136, 64, 20, 83, 151, 2, 12, 162, 50, 9, 106, 225, 32, 87, 17, 23, 4, 141, 118, 163, 61, 180, 209, 25, 214, 51, 172, 143, 55 } } } } }, 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 { "27", "1 -0.43", "11 0.3", "12 0.3", "13 0.14", "14 -0.17", "15 0.78", "16 0.03", "17 0.28", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "24 0.08", "25 -0.15", "26 0.71", "27 0.08", "28 0.56", "29 0.28", "3 -0.36", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "5 -0.43", "53 0.15", "6 -0.57", "7 -0.66" } }, { 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 { 98, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "4 17 21 22 23 hydrophobe", "5 3 4 24 27 28 rings", "6 16 19 20 24 25 27 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }