PC-Compound ::= { id { id cid 5353990 }, 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, 54, 55, 56 }, element { o, o, o, o, o, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 31, 31, 32 }, aid2 { 14, 41, 16, 42, 18, 22, 50, 19, 21, 29, 55, 30, 56, 15, 27, 28, 30, 53, 54, 13, 14, 15, 33, 13, 16, 17, 34, 35, 36, 18, 19, 21, 37, 20, 24, 18, 22, 25, 23, 26, 25, 23, 29, 38, 39, 40, 30, 31, 43, 44, 45, 46, 47, 48, 49, 32, 32, 51, 52 }, order { single, single, single, single, double, 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, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 14, bottom 15, below 33, parity any, type tetrahedral }, tetrahedral { center 12, above 13, top 16, bottom 17, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 11, bottom 18, below 19, parity any, type tetrahedral }, tetrahedral { center 15, above 9, top 11, bottom 21, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 12, bottom 20, below 24, parity any, type tetrahedral }, planar { left 25, ltop 19, lbottom 21, right 30, rtop 8, rbottom 10, parity same, type planar } }, 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, 54, 55, 56 }, conformers { { x { { -24833, 10, -4 }, { 14779, 10, -4 }, { 459, 10, -4 }, { 25672, 10, -4 }, { -1312, 10, -3 }, { -33143, 10, -4 }, { 4637, 10, -3 }, { -15399, 10, -4 }, { -4335, 10, -3 }, { -26177, 10, -4 }, { -1862, 10, -3 }, { 5866, 10, -4 }, { -6269, 10, -4 }, { -15399, 10, -4 }, { -30624, 10, -4 }, { 18115, 10, -4 }, { 9586, 10, -4 }, { -1539, 10, -4 }, { -16653, 10, -4 }, { 30519, 10, -4 }, { -28868, 10, -4 }, { 21897, 10, -4 }, { 3229, 10, -3 }, { 21695, 10, -4 }, { -22341, 10, -4 }, { 40589, 10, -4 }, { -54323, 10, -4 }, { -45658, 10, -4 }, { 44006, 10, -4 }, { -21468, 10, -4 }, { 52121, 10, -4 }, { 53821, 10, -4 }, { -21073, 10, -4 }, { 2622, 10, -4 }, { -3151, 10, -4 }, { -9179, 10, -4 }, { -31234, 10, -4 }, { 23718, 10, -4 }, { 30593, 10, -4 }, { 1375, 10, -3 }, { -22304, 10, -4 }, { 8012, 10, -4 }, { 39584, 10, -4 }, { -54446, 10, -4 }, { -63972, 10, -4 }, { -54253, 10, -4 }, { -55861, 10, -4 }, { -44548, 10, -4 }, { -39306, 10, -4 }, { 18112, 10, -4 }, { 59782, 10, -4 }, { 62862, 10, -4 }, { -30759, 10, -4 }, { -25093, 10, -4 }, { 5497, 10, -3 }, { -15726, 10, -4 } }, y { { -24131, 10, -4 }, { 19912, 10, -4 }, { -32213, 10, -4 }, { -22804, 10, -4 }, { -7014, 10, -4 }, { 23993, 10, -4 }, { -10277, 10, -4 }, { 16033, 10, -4 }, { -504, 10, -3 }, { 31788, 10, -4 }, { -8355, 10, -4 }, { 1039, 10, -4 }, { -2263, 10, -4 }, { -13938, 10, -4 }, { 1339, 10, -4 }, { 6589, 10, -4 }, { -10776, 10, -4 }, { -20281, 10, -4 }, { -3934, 10, -4 }, { 7227, 10, -4 }, { 12746, 10, -4 }, { -12407, 10, -4 }, { -2228, 10, -4 }, { -1536, 10, -4 }, { 9536, 10, -4 }, { 16771, 10, -4 }, { 4533, 10, -4 }, { -16636, 10, -4 }, { -1751, 10, -4 }, { 19102, 10, -4 }, { 1711, 10, -3 }, { 7866, 10, -4 }, { -16914, 10, -4 }, { 9056, 10, -4 }, { -9668, 10, -4 }, { 6619, 10, -4 }, { 572, 10, -3 }, { -12045, 10, -4 }, { 2569, 10, -4 }, { -1063, 10, -4 }, { -28106, 10, -4 }, { 19358, 10, -4 }, { 23996, 10, -4 }, { 9595, 10, -4 }, { -564, 10, -4 }, { 1201, 10, -3 }, { -20422, 10, -4 }, { -14231, 10, -4 }, { -25182, 10, -4 }, { -2878, 10, -3 }, { 24557, 10, -4 }, { 8291, 10, -4 }, { 34762, 10, -4 }, { 38391, 10, -4 }, { -8236, 10, -4 }, { 24135, 10, -4 } }, z { { -554, 10, -3 }, { 21953, 10, -4 }, { -3972, 10, -4 }, { -12211, 10, -4 }, { -25299, 10, -4 }, { 4577, 10, -4 }, { -19599, 10, -4 }, { -32357, 10, -4 }, { 8422, 10, -4 }, { -18826, 10, -4 }, { 11589, 10, -4 }, { 985, 10, -3 }, { 18841, 10, -4 }, { -2412, 10, -4 }, { 11795, 10, -4 }, { 17819, 10, -4 }, { 1178, 10, -4 }, { -1919, 10, -4 }, { -13907, 10, -4 }, { 8901, 10, -4 }, { 2025, 10, -4 }, { -3995, 10, -4 }, { -144, 10, -3 }, { 30384, 10, -4 }, { -10981, 10, -4 }, { 11279, 10, -4 }, { 9662, 10, -4 }, { 17013, 10, -4 }, { -9195, 10, -4 }, { -20325, 10, -4 }, { 3462, 10, -4 }, { -6773, 10, -4 }, { 18005, 10, -4 }, { 306, 10, -3 }, { 26333, 10, -4 }, { 24566, 10, -4 }, { 21865, 10, -4 }, { 28058, 10, -4 }, { 35319, 10, -4 }, { 37905, 10, -4 }, { -1405, 10, -3 }, { 28905, 10, -4 }, { 19341, 10, -4 }, { 19386, 10, -4 }, { 8514, 10, -4 }, { 1671, 10, -4 }, { 15599, 10, -4 }, { 27653, 10, -4 }, { 14581, 10, -4 }, { -1342, 10, -3 }, { 5404, 10, -4 }, { -12792, 10, -4 }, { -10322, 10, -4 }, { -2642, 10, -3 }, { -2365, 10, -3 }, { -37726, 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 "0051B20600000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1147531, 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 { 97044, 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 18340498802014985435", "10369192 42 18198067070038362380", "10670039 82 16732989696110498948", "10906281 52 8214146291209296299", "11135926 11 17704075093287235684", "11578080 2 18049741624332638273", "11595378 159 17603298254471644576", "11640471 11 16517065377216589084", "12107698 1 17530969133060459500", "12156800 1 12327354587042545705", "12160290 23 17838866546296458390", "12788726 201 17095525072172726597", "13140716 1 13263546836539517520", "13224815 77 17676479541003645952", "13583140 156 17678149699071403112", "13726171 33 18261397702478972312", "13782708 43 18337967709163817894", "13965767 371 15577513883488489036", "14068700 675 16663761330037744563", "14223421 5 13118267158244197666", "14251757 17 18271251525923529000", "14279260 333 17487915423629790774", "17349148 13 13984661464364702970", "18393751 57 17970071247758959122", "18981168 100 18191287317530799423", "19862831 5 17132113546131709728", "20600515 1 17096101297785774179", "20775530 9 11956870751065561684", "21033648 29 18272647952445088456", "229495 10 18197212543213203711", "23227448 37 18059578039478893503", "23536364 44 17697617497998536366", "23559900 14 17605841317756752279", "23569914 2 17978186600860439344", "238 59 17913461606890875277", "392239 28 16081668762511231153", "4098825 35 18260559918273934076", "460360 51 18264186059813729426", "463206 1 15338843028176376684", "469060 322 18116703204923883383", "5252454 2 18342171167927956442", "57527585 21 18192126271021484325", "58260988 393 16660648440551792357", "6287921 2 18052539060406359016", "6442390 28 18408892836342311059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60163, 10, -2 }, { 978, 10, -2 }, { 263, 10, -2 }, { 253, 10, -2 }, { 429, 10, -2 }, { 159, 10, -2 }, { 3, 10, -2 }, { 2, 10, 0 }, { 187, 10, -2 }, { -264, 10, -2 }, { -94, 10, -2 }, { 114, 10, -2 }, { -2, 10, -1 }, { 94, 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 { 1334319, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3146, 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 { 7, 16, 23, 18, 26, 15, 57, 5, 49, 31, 27, 3, 38, 34, 37, 4, 6, 9, 11, 33, 40, 22, 58, 28, 10, 41, 20, 14, 56, 53, 1, 50, 43, 35, 8, 2, 17, 24, 30, 36, 47, 32, 44, 39, 19, 55, 51, 25, 54, 13, 48, 46, 29, 52, 42, 12, 45, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.68", "10 -0.9", "12 0.14", "14 0.4", "15 0.33", "16 0.42", "17 -0.12", "18 0.49", "19 0.49", "2 -0.68", "20 -0.14", "21 0.49", "22 0.05", "23 0.03", "25 0.03", "26 -0.15", "27 0.27", "28 0.27", "29 0.08", "3 -0.57", "30 0.18", "31 -0.15", "32 -0.15", "4 -0.53", "41 0.4", "42 0.4", "43 0.15", "5 -0.57", "50 0.45", "51 0.15", "52 0.15", "53 0.4", "54 0.4", "55 0.45", "56 0.45", "6 -0.57", "7 -0.53", "8 -0.53", "9 -0.81" } }, { 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 { 16, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 25 anion", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 cation", "3 8 10 30 anion", "6 11 12 13 14 17 18 rings", "6 11 14 15 19 21 25 rings", "6 12 16 17 20 22 23 rings", "6 20 23 26 29 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } }