PC-Compound ::= { id { id cid 244987 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 4, 26, 8, 4, 8, 9, 5, 7, 6, 10, 8, 11, 12, 13, 16, 17, 14, 24, 15, 25, 18, 27, 19, 28, 15, 29, 30, 21, 31, 22, 32, 20, 33, 20, 34, 35, 23, 36, 23, 37, 38 }, order { single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 3, bottom 5, below 7, 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 }, conformers { { x { { 2024, 10, -4 }, { 3086, 10, -4 }, { -3011, 10, -4 }, { 45, 10, -2 }, { 18833, 10, -4 }, { 19389, 10, -4 }, { 1017, 10, -4 }, { 5734, 10, -4 }, { -16895, 10, -4 }, { 30553, 10, -4 }, { 31321, 10, -4 }, { 2157, 10, -4 }, { -3364, 10, -4 }, { 42756, 10, -4 }, { 43132, 10, -4 }, { -2349, 10, -3 }, { -24253, 10, -4 }, { -1099, 10, -4 }, { -6618, 10, -4 }, { -5486, 10, -4 }, { -37396, 10, -4 }, { -38159, 10, -4 }, { -4473, 10, -3 }, { 30339, 10, -4 }, { 31587, 10, -4 }, { 4805, 10, -4 }, { 5537, 10, -4 }, { -4352, 10, -4 }, { 52062, 10, -4 }, { 52723, 10, -4 }, { -18227, 10, -4 }, { -19903, 10, -4 }, { -222, 10, -4 }, { -1003, 10, -3 }, { -802, 10, -3 }, { -42526, 10, -4 }, { -43881, 10, -4 }, { -55558, 10, -4 } }, y { { -2241, 10, -4 }, { 28974, 10, -4 }, { 9033, 10, -4 }, { -2157, 10, -4 }, { 1838, 10, -4 }, { 13872, 10, -4 }, { -15296, 10, -4 }, { 18577, 10, -4 }, { 1013, 10, -3 }, { -4586, 10, -4 }, { 19886, 10, -4 }, { -16977, 10, -4 }, { -25822, 10, -4 }, { 1271, 10, -4 }, { 13411, 10, -4 }, { 17031, 10, -4 }, { 4321, 10, -4 }, { -29237, 10, -4 }, { -38082, 10, -4 }, { -39789, 10, -4 }, { 18121, 10, -4 }, { 541, 10, -3 }, { 1231, 10, -3 }, { -1395, 10, -3 }, { 2928, 10, -3 }, { 6367, 10, -4 }, { -8917, 10, -4 }, { -24905, 10, -4 }, { -3606, 10, -4 }, { 17798, 10, -4 }, { 2135, 10, -3 }, { -1116, 10, -4 }, { -30567, 10, -4 }, { -46305, 10, -4 }, { -49336, 10, -4 }, { 2341, 10, -3 }, { 897, 10, -4 }, { 13141, 10, -4 } }, z { { 21158, 10, -4 }, { -10447, 10, -4 }, { 903, 10, -4 }, { 7151, 10, -4 }, { 4691, 10, -4 }, { -2242, 10, -4 }, { 936, 10, -4 }, { -4667, 10, -4 }, { 1063, 10, -4 }, { 8385, 10, -4 }, { -5821, 10, -4 }, { -12848, 10, -4 }, { 8945, 10, -4 }, { 4879, 10, -4 }, { -2184, 10, -4 }, { -9125, 10, -4 }, { 11407, 10, -4 }, { -18649, 10, -4 }, { 3145, 10, -4 }, { -10653, 10, -4 }, { -8968, 10, -4 }, { 11564, 10, -4 }, { 1376, 10, -4 }, { 13858, 10, -4 }, { -11223, 10, -4 }, { 24731, 10, -4 }, { -19304, 10, -4 }, { 1972, 10, -3 }, { 7652, 10, -4 }, { -4802, 10, -4 }, { -17575, 10, -4 }, { 19673, 10, -4 }, { -29392, 10, -4 }, { 9368, 10, -4 }, { -15169, 10, -4 }, { -16947, 10, -4 }, { 19618, 10, -4 }, { 1488, 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 "0003BCFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 845802, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35606, 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 { "104564 63 17981608478782313454", "10764073 3 16375483335013603346", "10871710 139 17253453686304600404", "10906281 52 18042702615163554197", "10930396 42 15319664654232817896", "11421498 54 17917716739109153113", "11488393 25 17980487762795839638", "11578080 2 17341815882478189000", "121448 382 18058990883179326455", "12156800 1 17905081327191360287", "12592029 89 18336828580688229243", "12715332 25 18411131425252708008", "12788726 201 18051120690496185842", "13083527 12 17760346821905827003", "13149001 5 17631159969308774272", "133893 2 17911813366268213251", "13681431 1 17550948092154590003", "15309172 13 18411419496835279929", "15906896 17 18266740370905658214", "16752209 62 18199455748211799294", "16945 1 18115875280936108704", "17138139 8 17556256818420581855", "17980427 23 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18263644138130971680", "81228 2 17834656563528062635", "8272917 22 18196372516345250845", "84936 31 17843114797343235311", "9862522 239 18339648952741820355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45661, 10, -2 }, { 636, 10, -2 }, { 412, 10, -2 }, { 141, 10, -2 }, { 8, 10, -2 }, { 498, 10, -2 }, { -2, 10, -2 }, { -56, 10, -1 }, { -74, 10, -2 }, { -9, 10, -1 }, { 174, 10, -2 }, { -36, 10, -2 }, { 52, 10, -2 }, { -13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1030676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2385, 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 "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "38", "1 -0.68", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.87", "5 -0.14", "6 0.09", "7 -0.14", "8 0.54", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "5 3 4 5 6 8 rings", "6 5 6 10 11 14 15 rings", "6 7 12 13 18 19 20 rings", "6 9 16 17 21 22 23 rings" } } }, count { heavy-atom 23, 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 1 } }