PC-Compounds ::= { { id { id cid 70718279 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 12, 13, 8, 9, 10, 11, 15, 39, 7, 15, 20, 17, 24, 19, 20, 26, 11, 14, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 38, 16, 17, 18, 22, 40, 41, 19, 42, 21, 25, 23, 43, 44, 24, 45, 27, 46, 47, 48, 26, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 11, bottom 14, below 28, 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, 51, 52, 53 }, conformers { { x { { -51959, 10, -4 }, { -3068, 10, -3 }, { 2972, 10, -4 }, { 24808, 10, -4 }, { -28597, 10, -4 }, { 44801, 10, -4 }, { 21109, 10, -4 }, { -20977, 10, -4 }, { -44414, 10, -4 }, { -28423, 10, -4 }, { -6711, 10, -4 }, { -54354, 10, -4 }, { -38735, 10, -4 }, { -2296, 10, -3 }, { 16449, 10, -4 }, { -21122, 10, -4 }, { -26663, 10, -4 }, { 22116, 10, -4 }, { 37026, 10, -4 }, { 38704, 10, -4 }, { 43519, 10, -4 }, { -23017, 10, -4 }, { 45182, 10, -4 }, { -26718, 10, -4 }, { 43795, 10, -4 }, { 32574, 10, -4 }, { 52273, 10, -4 }, { -22533, 10, -4 }, { -4675, 10, -3 }, { -45941, 10, -4 }, { -29153, 10, -4 }, { -18674, 10, -4 }, { -4769, 10, -4 }, { -5486, 10, -4 }, { -53817, 10, -4 }, { -64563, 10, -4 }, { -37451, 10, -4 }, { -37661, 10, -4 }, { 5, 10, -4 }, { -18226, 10, -4 }, { -28255, 10, -4 }, { 16679, 10, -4 }, { 37434, 10, -4 }, { 53264, 10, -4 }, { -21641, 10, -4 }, { 35363, 10, -4 }, { 50847, 10, -4 }, { -2832, 10, -3 }, { 54218, 10, -4 }, { 32242, 10, -4 }, { 62314, 10, -4 }, { 53231, 10, -4 }, { 46669, 10, -4 } }, y { { -3, 10, 0 }, { -11712, 10, -4 }, { 3287, 10, -4 }, { 12483, 10, -4 }, { 34842, 10, -4 }, { -729, 10, -4 }, { 25486, 10, -4 }, { -1692, 10, -4 }, { -7065, 10, -4 }, { -24502, 10, -4 }, { -7322, 10, -4 }, { -1773, 10, -3 }, { -34755, 10, -4 }, { 11337, 10, -4 }, { 1243, 10, -4 }, { 11986, 10, -4 }, { 22943, 10, -4 }, { -10808, 10, -4 }, { -11107, 10, -4 }, { 11309, 10, -4 }, { -24579, 10, -4 }, { 24049, 10, -4 }, { -27554, 10, -4 }, { 35086, 10, -4 }, { 24023, 10, -4 }, { 3225, 10, -3 }, { -40767, 10, -4 }, { 448, 10, -4 }, { 204, 10, -3 }, { -499, 10, -3 }, { -23223, 10, -4 }, { -28864, 10, -4 }, { -14523, 10, -4 }, { -12421, 10, -4 }, { -19449, 10, -4 }, { -14545, 10, -4 }, { -44107, 10, -4 }, { -37056, 10, -4 }, { 12656, 10, -4 }, { 3194, 10, -4 }, { 23099, 10, -4 }, { -20116, 10, -4 }, { -32325, 10, -4 }, { -24564, 10, -4 }, { 24789, 10, -4 }, { -27752, 10, -4 }, { -19484, 10, -4 }, { 44728, 10, -4 }, { 26859, 10, -4 }, { 42965, 10, -4 }, { -40741, 10, -4 }, { -42497, 10, -4 }, { -49122, 10, -4 } }, z { { 616, 10, -3 }, { 1372, 10, -4 }, { 5424, 10, -4 }, { 5616, 10, -4 }, { -134, 10, -3 }, { 3101, 10, -4 }, { 7401, 10, -4 }, { 5735, 10, -4 }, { 3768, 10, -4 }, { 8246, 10, -4 }, { 4529, 10, -4 }, { -742, 10, -4 }, { 3621, 10, -4 }, { -1824, 10, -4 }, { 4581, 10, -4 }, { -15591, 10, -4 }, { 4779, 10, -4 }, { 2836, 10, -4 }, { 2146, 10, -4 }, { 4866, 10, -4 }, { 176, 10, -4 }, { -2224, 10, -3 }, { -14624, 10, -4 }, { -14725, 10, -4 }, { 6229, 10, -4 }, { 7739, 10, -4 }, { -1724, 10, -3 }, { 16423, 10, -4 }, { -1841, 10, -4 }, { 14443, 10, -4 }, { 19124, 10, -4 }, { 588, 10, -3 }, { 12568, 10, -4 }, { -5123, 10, -4 }, { -11562, 10, -4 }, { 16, 10, -2 }, { 9166, 10, -4 }, { -7051, 10, -4 }, { 7953, 10, -4 }, { -21278, 10, -4 }, { 15515, 10, -4 }, { 1897, 10, -4 }, { 4981, 10, -4 }, { 5205, 10, -4 }, { -32967, 10, -4 }, { -19508, 10, -4 }, { -19433, 10, -4 }, { -19437, 10, -4 }, { 6129, 10, -4 }, { 9085, 10, -4 }, { -12883, 10, -4 }, { -28005, 10, -4 }, { -12927, 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 "0437134700000001" }, { 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 { 632175, 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 { 61024, 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 { "10165383 225 17611195862116912413", "10670039 82 18114753758398110956", "10764073 3 18058187046344691673", "11045515 52 17969495099671821357", "12107183 9 17914074017977971067", "12403259 226 18409445894911722432", "12623949 98 18199765789068997023", "13383665 225 18115041773823887188", "13690498 29 18336279946156802302", "140371 6 17972325285282384065", "14251757 5 17904773180704773268", "14347332 77 18261663822593379587", "14910302 57 18410014312258453687", "15361156 5 18262815045659203382", "15392192 29 17626681401568592366", "15840311 113 18411149039578500513", "15961568 22 17824259521795171164", "17492 89 18343022181522861594", "17909252 39 18342185487928962386", "1813 80 17677894715996130239", "19311894 1 18051696546836537210", "20286276 3 18412270514687755008", "20693207 138 18409455760662740910", "21133410 32 16737821014913501202", "21307412 95 17768257808347445558", "221357 26 18410573976777891930", "221490 88 18412826876535643736", "22393880 68 18262797350826486610", "22440779 20 17101771414593617498", "23557571 272 18114173198518859101", "23559900 14 18341327816607922818", "32027 91 17838616661579793250", "350125 39 18409448128558564384", "44062 13 18265618675872116246", "46194498 28 18410577314500224518", "469060 322 17622694915143446933", "5252454 2 17461719489439696445", "5281201 14 18411700955027487364", "59755656 215 18338518676663872264", "621550 34 18196648721043622488", "6287921 2 18260555571087295652", "7399639 24 18124303059428368464", "9709674 26 18412260623267178954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51989, 10, -2 }, { 1228, 10, -2 }, { 539, 10, -2 }, { 135, 10, -2 }, { 372, 10, -2 }, { 49, 10, -2 }, { 89, 10, -2 }, { 921, 10, -2 }, { 108, 10, -2 }, { 14, 10, -2 }, { 123, 10, -2 }, { 14, 10, -2 }, { -26, 10, -2 }, { 482, 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 { 1107627, 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 { 2872, 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 { 1, 150, 132, 40, 78, 120, 88, 79, 59, 142, 140, 123, 26, 139, 35, 61, 76, 92, 145, 172, 173, 55, 43, 121, 50, 152, 148, 18, 126, 180, 134, 127, 39, 87, 52, 38, 171, 37, 175, 53, 64, 137, 71, 100, 143, 96, 133, 101, 30, 82, 62, 113, 130, 104, 166, 138, 32, 31, 146, 27, 2, 28, 128, 162, 56, 57, 105, 111, 163, 131, 14, 124, 102, 83, 141, 164, 168, 160, 119, 165, 75, 19, 167, 161, 114, 135, 116, 22, 125, 70, 108, 153, 177, 24, 34, 86, 89, 103, 51, 91, 85, 80, 23, 147, 154, 176, 94, 157, 106, 5, 16, 36, 174, 13, 99, 98, 73, 179, 169, 149, 44, 48, 6, 136, 21, 122, 42, 107, 54, 158, 109, 155, 72, 93, 151, 178, 41, 77, 117, 129, 65, 11, 110, 45, 46, 95, 17, 33, 10, 81, 115, 144, 67, 9, 84, 159, 74, 58, 29, 97, 170, 15, 25, 60, 4, 20, 90, 3, 66, 49, 7, 63, 12, 68, 156, 69, 112, 47, 8, 118 } } } } }, 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 0.27", "11 0.37", "12 0.28", "13 0.28", "14 -0.14", "15 0.07", "16 -0.15", "17 0.16", "18 -0.14", "19 0.37", "2 -0.81", "20 -0.03", "21 0.06", "22 -0.15", "24 0.16", "25 -0.15", "26 0.14", "3 -0.87", "39 0.4", "4 0.6", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 -0.58", "7 -0.71", "8 0.41", "9 0.27" } }, { 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 { 82, 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 cation", "1 27 hydrophobe", "1 3 cation", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 4 7 20 25 26 rings", "6 1 2 9 10 12 13 rings", "6 4 6 15 18 19 20 rings", "6 5 14 16 17 22 24 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }