PC-Compounds ::= { { id { id cid 71165461 }, 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 }, element { o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24 }, aid2 { 14, 16, 14, 17, 13, 36, 15, 37, 18, 42, 19, 43, 20, 44, 23, 50, 22, 12, 22, 31, 21, 48, 49, 13, 14, 25, 15, 26, 27, 16, 28, 18, 29, 19, 20, 30, 32, 33, 21, 34, 23, 35, 38, 39, 24, 40, 41, 45, 46, 47 }, order { single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 13, bottom 14, below 25, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 15, bottom 12, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 15, bottom 18, below 29, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 20, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 17, bottom 21, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 17, bottom 23, below 35, 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 }, conformers { { x { { -10661, 10, -4 }, { 9086, 10, -4 }, { -33307, 10, -4 }, { -43858, 10, -4 }, { -3187, 10, -3 }, { 29253, 10, -4 }, { 4226, 10, -3 }, { 43694, 10, -4 }, { 6031, 10, -4 }, { -13262, 10, -4 }, { 13984, 10, -4 }, { -11638, 10, -4 }, { -2523, 10, -3 }, { -3511, 10, -4 }, { -32366, 10, -4 }, { -23002, 10, -4 }, { 19218, 10, -4 }, { -29152, 10, -4 }, { 19756, 10, -4 }, { 32223, 10, -4 }, { 2355, 10, -3 }, { -4232, 10, -4 }, { 31217, 10, -4 }, { -8184, 10, -4 }, { -6199, 10, -4 }, { -23811, 10, -4 }, { -2086, 10, -4 }, { -35988, 10, -4 }, { -20823, 10, -4 }, { 17371, 10, -4 }, { -21042, 10, -4 }, { -38452, 10, -4 }, { -2211, 10, -3 }, { 10065, 10, -4 }, { 35691, 10, -4 }, { -28358, 10, -4 }, { -40825, 10, -4 }, { 33673, 10, -4 }, { 23887, 10, -4 }, { 29223, 10, -4 }, { 23482, 10, -4 }, { -35727, 10, -4 }, { 26476, 10, -4 }, { 44119, 10, -4 }, { -18746, 10, -4 }, { -2182, 10, -4 }, { -6449, 10, -4 }, { 16933, 10, -4 }, { 13993, 10, -4 }, { 42796, 10, -4 } }, y { { -11722, 10, -4 }, { 1038, 10, -4 }, { 20751, 10, -4 }, { -5936, 10, -4 }, { -22217, 10, -4 }, { -29292, 10, -4 }, { -6803, 10, -4 }, { 21195, 10, -4 }, { 29723, 10, -4 }, { 1673, 10, -3 }, { -10882, 10, -4 }, { 1161, 10, -3 }, { 9044, 10, -4 }, { -1377, 10, -4 }, { -291, 10, -3 }, { -15078, 10, -4 }, { -7299, 10, -4 }, { -26638, 10, -4 }, { -205, 10, -2 }, { 918, 10, -4 }, { -19048, 10, -4 }, { 25357, 10, -4 }, { 1443, 10, -3 }, { 28904, 10, -4 }, { 19289, 10, -4 }, { 7058, 10, -4 }, { -443, 10, -3 }, { -78, 10, -4 }, { -1874, 10, -3 }, { -9717, 10, -4 }, { 13296, 10, -4 }, { -30104, 10, -4 }, { -34997, 10, -4 }, { -25577, 10, -4 }, { 2707, 10, -4 }, { 28045, 10, -4 }, { -8704, 10, -4 }, { -15018, 10, -4 }, { -29023, 10, -4 }, { 13126, 10, -4 }, { 20755, 10, -4 }, { -29735, 10, -4 }, { -30691, 10, -4 }, { -14624, 10, -4 }, { 31721, 10, -4 }, { 37353, 10, -4 }, { 2031, 10, -3 }, { -10138, 10, -4 }, { -1385, 10, -4 }, { 29707, 10, -4 } }, z { { -41, 10, -3 }, { 186, 10, -4 }, { 12183, 10, -4 }, { 14541, 10, -4 }, { -14967, 10, -4 }, { 3738, 10, -4 }, { 12035, 10, -4 }, { 11029, 10, -4 }, { -7715, 10, -4 }, { -696, 10, -3 }, { -2447, 10, -3 }, { 6518, 10, -4 }, { 13074, 10, -4 }, { 639, 10, -3 }, { 6665, 10, -4 }, { 6035, 10, -4 }, { 5613, 10, -4 }, { -1794, 10, -4 }, { -2334, 10, -4 }, { 5283, 10, -4 }, { -17133, 10, -4 }, { -12861, 10, -4 }, { 12299, 10, -4 }, { -26945, 10, -4 }, { 12161, 10, -4 }, { 23776, 10, -4 }, { 16848, 10, -4 }, { -3275, 10, -4 }, { 16156, 10, -4 }, { 16175, 10, -4 }, { -12513, 10, -4 }, { 2814, 10, -4 }, { -244, 10, -3 }, { -1792, 10, -4 }, { -495, 10, -3 }, { 1629, 10, -3 }, { 23355, 10, -4 }, { -18252, 10, -4 }, { -2168, 10, -3 }, { 22987, 10, -4 }, { 7931, 10, -4 }, { -19778, 10, -4 }, { 12952, 10, -4 }, { 657, 10, -3 }, { -27346, 10, -4 }, { -30433, 10, -4 }, { -33481, 10, -4 }, { -34197, 10, -4 }, { -20776, 10, -4 }, { 15643, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DE61500000002" }, { 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 { 56019, 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 { 9651, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11578080 2 17968648303524058172", "12553582 1 18115033012042402127", "12633257 1 18340197476168808322", "13140716 1 18339084770095894555", "133893 2 17243875750499980965", "13583140 156 18194098760790682250", "14178342 30 18338806739698824899", "14181834 199 18046067330959926653", "14223421 5 18273498974487041642", "14840074 17 17391061909313510212", "14863182 85 17557155208945407207", "16945 1 18343308097537532265", "17980427 23 18124877012903346525", "1813 80 18186810213889130075", "20600515 1 18115593784505439986", "20691752 17 18187376410410676498", "21304303 282 16086100782419219509", "21421861 104 17831607609738267475", "21486144 27 18058170522761075880", "21524375 3 16814317044437399509", "21756936 100 16844153740504736848", "22907989 373 17681287563517861085", "23388829 49 18197214965199750643", "23419403 2 17838857716133341449", "23557571 272 17967534523666849044", "23559900 14 17702957911315177534", "2748010 2 18263649459262947113", "3380486 145 18334286578778040781", "59554788 62 18335412487115971337", "6049 1 18191587437319367936", "6287921 2 18270976746595059188", "81228 2 18041567927320652697", "90316 7 17968091997526736929", "9709674 26 18060143098203696123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43112, 10, -2 }, { 688, 10, -2 }, { 362, 10, -2 }, { 195, 10, -2 }, { 137, 10, -2 }, { 91, 10, -2 }, { -13, 10, -1 }, { -18, 10, -1 }, { 34, 10, -1 }, { -14, 10, -2 }, { -176, 10, -2 }, { 6, 10, -2 }, { 8, 10, -1 }, { 62, 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 { 85785, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2519, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 113, 9, 112, 94, 109, 33, 54, 34, 35, 46, 82, 119, 39, 12, 60, 117, 59, 61, 90, 26, 63, 58, 19, 44, 56, 111, 127, 48, 87, 57, 11, 69, 118, 13, 67, 17, 115, 110, 120, 1, 126, 101, 84, 124, 18, 55, 108, 8, 40, 6, 15, 122, 116, 83, 22, 68, 78, 77, 27, 38, 42, 76, 93, 37, 100, 51, 88, 25, 71, 49, 99, 23, 107, 89, 72, 20, 98, 80, 36, 105, 5, 123, 43, 32, 73, 24, 86, 65, 102, 28, 114, 14, 103, 30, 125, 70, 16, 31, 3, 75, 81, 45, 64, 62, 7, 95, 79, 66, 10, 85, 104, 96, 29, 121, 50, 41, 92, 21, 97, 91, 53, 47, 106, 74, 52, 4 } } } } }, 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 { "33", "1 -0.56", "10 -0.73", "11 -0.99", "12 0.3", "13 0.28", "14 0.56", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.27", "22 0.57", "23 0.28", "24 0.06", "3 -0.68", "31 0.37", "36 0.4", "37 0.4", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "48 0.36", "49 0.36", "5 -0.68", "50 0.4", "6 -0.68", "7 -0.68", "8 -0.68", "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 { 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 { "19", "1 1 acceptor", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "6 1 12 13 14 15 16 rings" } } }, count { heavy-atom 24, atom-chiral 8, atom-chiral-def 5, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }