PC-Compounds ::= { { id { id cid 3047822 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 8, 13, 9, 14, 13, 14, 13, 27, 28, 14, 29, 30, 8, 9, 10, 15, 11, 16, 12, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, double, double, 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 8, above 1, top 7, bottom 11, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 7, 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 }, conformers { { x { { 20191, 10, -4 }, { -27165, 10, -4 }, { 38572, 10, -4 }, { -25038, 10, -4 }, { 39888, 10, -4 }, { -3859, 10, -3 }, { -3304, 10, -4 }, { 11017, 10, -4 }, { -14213, 10, -4 }, { -3797, 10, -4 }, { 12626, 10, -4 }, { -13692, 10, -4 }, { 33307, 10, -4 }, { -29801, 10, -4 }, { -5174, 10, -4 }, { 13812, 10, -4 }, { -13526, 10, -4 }, { -13911, 10, -4 }, { 2713, 10, -4 }, { -478, 10, -4 }, { 6256, 10, -4 }, { 10008, 10, -4 }, { 22799, 10, -4 }, { -4064, 10, -4 }, { -15662, 10, -4 }, { -21535, 10, -4 }, { 35084, 10, -4 }, { 49751, 10, -4 }, { -42245, 10, -4 }, { -41683, 10, -4 } }, y { { 4677, 10, -4 }, { -523, 10, -3 }, { -7268, 10, -4 }, { 14102, 10, -4 }, { 15238, 10, -4 }, { 13123, 10, -4 }, { -1471, 10, -4 }, { -4202, 10, -4 }, { -9955, 10, -4 }, { -2909, 10, -4 }, { -2332, 10, -4 }, { -24852, 10, -4 }, { 3229, 10, -4 }, { 785, 10, -3 }, { 9181, 10, -4 }, { -14471, 10, -4 }, { -8893, 10, -4 }, { -1268, 10, -4 }, { 4457, 10, -4 }, { -12836, 10, -4 }, { -9219, 10, -4 }, { 7911, 10, -4 }, { -4063, 10, -4 }, { -29262, 10, -4 }, { -26801, 10, -4 }, { -30126, 10, -4 }, { 23666, 10, -4 }, { 16056, 10, -4 }, { 7541, 10, -4 }, { 22765, 10, -4 } }, z { { 4883, 10, -4 }, { 421, 10, -4 }, { -2145, 10, -4 }, { -11898, 10, -4 }, { 2373, 10, -4 }, { 6652, 10, -4 }, { 3605, 10, -4 }, { -1568, 10, -4 }, { -3352, 10, -4 }, { 18923, 10, -4 }, { -16612, 10, -4 }, { -191, 10, -4 }, { 139, 10, -3 }, { -2481, 10, -4 }, { 178, 10, -3 }, { 1106, 10, -4 }, { -14232, 10, -4 }, { 22772, 10, -4 }, { 23755, 10, -4 }, { 2213, 10, -3 }, { -22229, 10, -4 }, { -19504, 10, -4 }, { -20215, 10, -4 }, { -2903, 10, -4 }, { 10401, 10, -4 }, { -574, 10, -3 }, { 5342, 10, -4 }, { 15, 10, -3 }, { 14294, 10, -4 }, { 6053, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002E818E00000001" }, { 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 { 345508, 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 { 25372, 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 { "12138202 97 18131629014845858479", "124424 183 18060135436250630134", "12500047 106 18411696612773580510", "12716758 59 18340198682654016259", "12932764 1 17749377174926147570", "14943859 89 18407761426134183393", "15775835 57 18187362095601098881", "16945 1 15574704833469966142", "18186145 218 18270681965471886438", "18534176 82 18130222761085750239", "200 152 16128656319304835630", "20112054 13 16515675645889915309", "20201158 50 17275107210466358535", "20645464 45 18343869909314129055", "20645477 56 18409729594702591296", "20645477 70 17418103100722935790", "20653085 51 18335145305653213384", "20671657 53 13614231573219173523", "21339142 149 17895753044460047114", "23402539 116 18339912840239014671", "23500284 214 18412550907322125137", "23557571 272 18199479920297797164", "23559900 14 18201999907409185290", "25 1 17845937321164515369", "305870 269 17896312528601804467", "3248919 1 17275118227569208074", "4175511 318 18059572546231449004", "6333449 129 18410852187647944975", "69090 78 18408600362043558303" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 25467, 10, -2 }, { 652, 10, -2 }, { 166, 10, -2 }, { 124, 10, -2 }, { 319, 10, -2 }, { 61, 10, -2 }, { -1, 10, -1 }, { -301, 10, -2 }, { -1, 10, -2 }, { -99, 10, -2 }, { 8, 10, -2 }, { -11, 10, -2 }, { -5, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 491088, 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 { 1546, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 77, 167, 10, 67, 160, 87, 162, 155, 4, 80, 123, 146, 96, 152, 6, 100, 157, 145, 130, 122, 172, 23, 16, 161, 111, 156, 64, 90, 144, 104, 171, 91, 75, 71, 174, 89, 108, 13, 103, 69, 126, 170, 58, 113, 150, 17, 153, 164, 72, 40, 24, 74, 165, 135, 110, 129, 95, 125, 99, 124, 22, 148, 55, 73, 41, 81, 141, 163, 9, 14, 78, 84, 59, 121, 128, 168, 76, 65, 92, 131, 11, 127, 45, 20, 159, 70, 107, 85, 63, 60, 26, 151, 48, 8, 83, 105, 98, 97, 149, 139, 15, 12, 49, 3, 54, 37, 137, 57, 27, 114, 43, 19, 7, 101, 109, 143, 169, 33, 2, 38, 32, 117, 18, 79, 120, 173, 138, 31, 132, 140, 142, 158, 175, 112, 136, 116, 68, 82, 29, 62, 154, 119, 86, 36, 88, 66, 102, 46, 25, 28, 56, 53, 166, 106, 21, 147, 115, 61, 30, 35, 52, 39, 5, 94, 93, 42, 50, 34, 44, 51, 133, 118, 134 } } } } }, 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 { "14", "1 -0.43", "13 0.78", "14 0.78", "2 -0.43", "27 0.37", "28 0.37", "29 0.37", "3 -0.57", "30 0.37", "4 -0.57", "5 -0.8", "6 -0.8", "8 0.28", "9 0.28" } }, { 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 { 6, 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 { "5", "1 10 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor" } } }, count { heavy-atom 14, 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 3 } } }