PC-Compounds ::= { { id { id cid 53446034 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 12, 35, 12, 5, 6, 7, 14, 5, 8, 9, 10, 15, 16, 11, 12, 17, 18, 19, 20, 23, 24, 25, 26, 27, 28, 29, 30, 31, 13, 21, 22, 32, 33, 34 }, order { 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 } }, stereo { tetrahedral { center 3, above 5, top 6, bottom 7, below 14, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 11, bottom 12, below 17, 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 }, conformers { { x { { -21187, 10, -4 }, { -30465, 10, -4 }, { 1013, 10, -4 }, { 26903, 10, -4 }, { 12873, 10, -4 }, { -12438, 10, -4 }, { 359, 10, -4 }, { 26845, 10, -4 }, { 31663, 10, -4 }, { 36965, 10, -4 }, { -18463, 10, -4 }, { -22356, 10, -4 }, { -31712, 10, -4 }, { 2737, 10, -4 }, { 13311, 10, -4 }, { 1073, 10, -3 }, { -10808, 10, -4 }, { -8999, 10, -4 }, { 8291, 10, -4 }, { 99, 10, -3 }, { -1138, 10, -3 }, { -2026, 10, -3 }, { 21048, 10, -4 }, { 3703, 10, -3 }, { 22706, 10, -4 }, { 42409, 10, -4 }, { 30007, 10, -4 }, { 26757, 10, -4 }, { 47058, 10, -4 }, { 37483, 10, -4 }, { 34109, 10, -4 }, { -39626, 10, -4 }, { -30622, 10, -4 }, { -35069, 10, -4 }, { -27559, 10, -4 } }, y { { -19098, 10, -4 }, { -9251, 10, -4 }, { -1089, 10, -4 }, { 68, 10, -4 }, { 6751, 10, -4 }, { 2048, 10, -4 }, { 1708, 10, -4 }, { -13759, 10, -4 }, { -1415, 10, -4 }, { 9035, 10, -4 }, { 15788, 10, -4 }, { -9116, 10, -4 }, { 18331, 10, -4 }, { -11834, 10, -4 }, { 16847, 10, -4 }, { 8226, 10, -4 }, { 193, 10, -3 }, { -2017, 10, -4 }, { -3309, 10, -4 }, { 12416, 10, -4 }, { 2369, 10, -3 }, { 16648, 10, -4 }, { -21138, 10, -4 }, { -17739, 10, -4 }, { -13191, 10, -4 }, { -3584, 10, -4 }, { 7767, 10, -4 }, { -9762, 10, -4 }, { 4769, 10, -4 }, { 19005, 10, -4 }, { 10267, 10, -4 }, { 11601, 10, -4 }, { 172, 10, -2 }, { 28565, 10, -4 }, { -26361, 10, -4 } }, z { { -9794, 10, -4 }, { 8486, 10, -4 }, { 3571, 10, -4 }, { -1746, 10, -4 }, { -2679, 10, -4 }, { -3613, 10, -4 }, { 18666, 10, -4 }, { -8517, 10, -4 }, { 12778, 10, -4 }, { -9254, 10, -4 }, { -62, 10, -4 }, { -662, 10, -4 }, { -7173, 10, -4 }, { 2385, 10, -4 }, { 1621, 10, -4 }, { -13356, 10, -4 }, { -14482, 10, -4 }, { 22961, 10, -4 }, { 24195, 10, -4 }, { 2087, 10, -3 }, { -2807, 10, -4 }, { 10712, 10, -4 }, { -2891, 10, -4 }, { -9336, 10, -4 }, { -18646, 10, -4 }, { 13144, 10, -4 }, { 18511, 10, -4 }, { 17854, 10, -4 }, { -9055, 10, -4 }, { -4734, 10, -4 }, { -19763, 10, -4 }, { -3768, 10, -4 }, { -18007, 10, -4 }, { -5197, 10, -4 }, { -8103, 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 "032F859200000004" }, { 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 { 306952, 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 { 35777, 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 { "10922523 26 18411140190779831814", "12138202 97 18341044121459940501", "12186901 62 18261402100661516157", "12500047 106 18272363136162727276", "12716758 59 18271803463063682929", "12932764 1 18131913779967639774", "13296908 3 16845573149342866038", "14325111 11 18040437680964753212", "15310529 11 18410016550094365014", "15669948 3 18409163328981455685", "15775835 57 17458345199996989540", "16945 1 18060135444576788144", "18186145 218 17632580465628327704", "19422 9 17749106677574602866", "19873495 37 17822579287606894049", "20279233 1 17846205649119699842", "20281407 28 18131070484498050475", "20645477 56 18411979135353254081", "20645477 70 17560234709318045830", "20653085 51 18188220792401691256", "20871999 31 18340764931516490655", "21061003 4 16988569064324663978", "21524375 3 18046052762615896941", "22169311 21 18060412495921819814", "23402539 116 17821726131346015380", "23557571 272 18342164605386889424", "23559900 14 18130782314416210362", "3248919 1 18337101294121501468", "58051976 100 18187929408988208830", "8030462 33 17240491307801610632", "93112 12 18339084787460133036", "9939556 21 18261106323206300244" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2558, 10, -1 }, { 62, 10, -1 }, { 165, 10, -2 }, { 131, 10, -2 }, { 167, 10, -2 }, { 1, 10, -2 }, { 49, 10, -2 }, { 7, 10, -1 }, { -106, 10, -2 }, { -131, 10, -2 }, { -53, 10, -2 }, { 44, 10, -2 }, { -18, 10, -2 }, { 4, 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 { 480091, 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 { 16, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 125, 154, 148, 95, 38, 187, 117, 123, 105, 15, 159, 136, 85, 96, 34, 153, 35, 118, 152, 151, 70, 134, 20, 167, 156, 133, 140, 149, 122, 66, 130, 109, 170, 26, 138, 25, 53, 142, 104, 57, 145, 60, 143, 12, 45, 155, 62, 116, 50, 89, 107, 114, 177, 55, 162, 135, 126, 18, 131, 101, 165, 23, 180, 84, 33, 93, 144, 72, 90, 91, 11, 63, 100, 22, 171, 44, 7, 169, 54, 185, 79, 99, 183, 52, 68, 146, 189, 13, 3, 27, 30, 111, 76, 163, 166, 112, 59, 28, 92, 5, 81, 17, 190, 139, 103, 94, 49, 77, 174, 172, 161, 43, 121, 127, 2, 86, 164, 191, 119, 41, 186, 9, 24, 115, 160, 75, 129, 181, 87, 179, 47, 39, 83, 120, 158, 80, 128, 147, 58, 182, 32, 168, 65, 184, 110, 48, 8, 73, 178, 74, 36, 37, 64, 113, 10, 102, 176, 137, 173, 157, 150, 97, 69, 46, 188, 31, 21, 1, 175, 108, 14, 61, 6, 124, 71, 88, 98, 19, 141, 67, 40, 82, 132, 42, 29, 56, 78, 106, 16, 51 } } } } }, 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 { "5", "1 -0.65", "12 0.66", "2 -0.57", "35 0.5", "6 0.06" } }, { 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 { 5, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 7 hydrophobe", "3 1 2 12 anion", "4 4 8 9 10 hydrophobe", "5 3 4 5 6 11 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }