PC-Compounds ::= { { id { id cid 5113106 }, 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 }, element { cl, s, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 18, 14, 7, 10, 11, 8, 14, 26, 13, 16, 14, 17, 36, 8, 9, 23, 24, 25, 12, 13, 27, 28, 29, 30, 31, 32, 15, 33, 34, 16, 35, 37, 18, 19, 20, 21, 38, 22, 39, 22, 40, 41 }, order { single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 23, 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 }, conformers { { x { { -22528, 10, -4 }, { -11969, 10, -4 }, { 21064, 10, -4 }, { 4199, 10, -4 }, { 49059, 10, -4 }, { -16608, 10, -4 }, { 16422, 10, -4 }, { 9578, 10, -4 }, { 27795, 10, -4 }, { 10051, 10, -4 }, { 26915, 10, -4 }, { 27214, 10, -4 }, { 38608, 10, -4 }, { -852, 10, -3 }, { 37777, 10, -4 }, { 48368, 10, -4 }, { -29906, 10, -4 }, { -33632, 10, -4 }, { -38951, 10, -4 }, { -46791, 10, -4 }, { -52112, 10, -4 }, { -56032, 10, -4 }, { 8788, 10, -4 }, { 16737, 10, -4 }, { 1406, 10, -4 }, { 10384, 10, -4 }, { 7611, 10, -4 }, { 1048, 10, -4 }, { 12989, 10, -4 }, { 29832, 10, -4 }, { 19925, 10, -4 }, { 36162, 10, -4 }, { 18778, 10, -4 }, { 39509, 10, -4 }, { 3772, 10, -3 }, { -11623, 10, -4 }, { 56852, 10, -4 }, { -36631, 10, -4 }, { -50013, 10, -4 }, { -59359, 10, -4 }, { -66289, 10, -4 } }, y { { -21463, 10, -4 }, { 30358, 10, -4 }, { -21628, 10, -4 }, { 11162, 10, -4 }, { 10562, 10, -4 }, { 3088, 10, -4 }, { -8178, 10, -4 }, { -1867, 10, -4 }, { 233, 10, -4 }, { -29647, 10, -4 }, { -28116, 10, -4 }, { 4892, 10, -4 }, { 3146, 10, -4 }, { 14188, 10, -4 }, { 12557, 10, -4 }, { 15085, 10, -4 }, { 1847, 10, -4 }, { -8961, 10, -4 }, { 11767, 10, -4 }, { -9885, 10, -4 }, { 10841, 10, -4 }, { 17, 10, -4 }, { -898, 10, -3 }, { -443, 10, -4 }, { -7799, 10, -4 }, { 1907, 10, -3 }, { -26954, 10, -4 }, { -29182, 10, -4 }, { -40202, 10, -4 }, { -38409, 10, -4 }, { -28558, 10, -4 }, { -23288, 10, -4 }, { 2751, 10, -4 }, { -36, 10, -3 }, { 16431, 10, -4 }, { -5737, 10, -4 }, { 21012, 10, -4 }, { 19912, 10, -4 }, { -18262, 10, -4 }, { 18448, 10, -4 }, { -725, 10, -4 } }, z { { 10822, 10, -4 }, { -5297, 10, -4 }, { -724, 10, -3 }, { -13154, 10, -4 }, { -1899, 10, -4 }, { -6114, 10, -4 }, { -3858, 10, -4 }, { -16084, 10, -4 }, { 1675, 10, -4 }, { -12557, 10, -4 }, { 4487, 10, -4 }, { 14594, 10, -4 }, { -6209, 10, -4 }, { -8266, 10, -4 }, { 1939, 10, -3 }, { 10823, 10, -4 }, { -1327, 10, -4 }, { 6477, 10, -4 }, { -4738, 10, -4 }, { 1101, 10, -3 }, { -205, 10, -4 }, { 7668, 10, -4 }, { 4027, 10, -4 }, { -24272, 10, -4 }, { -2023, 10, -3 }, { -14696, 10, -4 }, { -22878, 10, -4 }, { -6356, 10, -4 }, { -13187, 10, -4 }, { 2066, 10, -4 }, { 12923, 10, -4 }, { 7804, 10, -4 }, { 21082, 10, -4 }, { -16433, 10, -4 }, { 29513, 10, -4 }, { -5491, 10, -4 }, { 14081, 10, -4 }, { -11487, 10, -4 }, { 17141, 10, -4 }, { -2961, 10, -4 }, { 11158, 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 "004E051200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 762019, 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 { 35563, 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 18272653480758951192", "10366900 7 18272365369350919121", "1100329 8 14662751601685452027", "11112241 14 17916291896335053073", "12553582 1 18261680354365353757", "12596602 18 17131837594799595699", "12633257 1 17822290249024132283", "12788726 201 17749396927376000557", "12892183 10 18200883894274302497", "13140716 1 18192713572959067925", "13402501 40 18410576184216963411", "13533116 47 18200597973980047243", "14081887 123 18408317791612680465", "14178342 30 18042120951578363820", "14223421 5 18267585710700390484", "14341114 328 17603583071291783000", "14790565 3 18120661494128952012", "14863182 85 18262533545076135406", "15183329 4 13613977638253948112", "15338160 23 17550087600400930224", "15375358 24 18408041810278884495", "15880784 105 17632579353337520799", "1813 80 16660653938178087725", "18681886 176 18115325487058398572", "19784866 170 18411136952342939476", "20511986 3 16588572210318399005", "20600515 1 17458349666841780365", "21033648 29 18059287764003502209", "21069387 34 13190335725844549088", "21503847 285 16845577521672477024", "22224240 67 18342451599343554792", "23557571 272 18187936061892218929", "23559900 14 18262805038337476758", "2637199 183 15554450725437578212", "3004659 81 17386018273144768165", "339767 52 17821725065882818073", "350125 39 18339080389814665270", "394222 165 17026022897460205180", "427121 178 18342739641663072534", "469060 322 18122315090596333861", "474 4 15482397503665769357", "49207404 50 18340759360780578484", "5104073 3 18265620892575849273", "59755656 215 18340211804491216606", "6004065 56 18339915035346786069", "6442390 28 18270678783487013950", "7288768 16 16841596306053413008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43854, 10, -2 }, { 1126, 10, -2 }, { 292, 10, -2 }, { 149, 10, -2 }, { 549, 10, -2 }, { 11, 10, -1 }, { 21, 10, -2 }, { -261, 10, -2 }, { 436, 10, -2 }, { -88, 10, -2 }, { -41, 10, -2 }, { -92, 10, -2 }, { 0, 10, 0 }, { 185, 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 { 896776, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2562, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 123, 28, 196, 48, 103, 143, 156, 173, 79, 66, 180, 202, 120, 194, 9, 99, 188, 81, 67, 96, 114, 172, 215, 119, 121, 209, 219, 142, 197, 91, 27, 185, 160, 54, 147, 130, 102, 201, 43, 204, 125, 122, 155, 192, 177, 226, 31, 53, 154, 195, 49, 198, 124, 184, 223, 30, 191, 166, 87, 181, 65, 164, 101, 116, 127, 225, 182, 100, 74, 208, 50, 98, 139, 205, 224, 118, 70, 82, 168, 107, 76, 86, 176, 56, 58, 69, 221, 57, 59, 111, 159, 158, 24, 94, 10, 84, 149, 75, 210, 183, 44, 85, 193, 92, 161, 207, 157, 115, 51, 55, 1, 222, 171, 21, 174, 14, 93, 214, 62, 179, 64, 190, 200, 60, 37, 153, 113, 165, 206, 148, 34, 151, 83, 178, 220, 71, 167, 187, 88, 19, 131, 186, 136, 216, 211, 140, 73, 132, 175, 117, 80, 138, 38, 150, 12, 72, 42, 26, 144, 212, 89, 217, 203, 213, 41, 218, 152, 129, 141, 128, 104, 109, 68, 126, 11, 112, 29, 146, 15, 5, 52, 110, 22, 189, 46, 23, 20, 6, 4, 47, 8, 39, 45, 35, 145, 106, 25, 7, 90, 133, 40, 36, 137, 3, 95, 162, 33, 13, 108, 16, 61, 199, 32, 163, 17, 134, 63, 78, 18, 169, 97, 77, 105, 170, 135 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.27", "11 0.27", "12 -0.15", "13 0.16", "14 0.5", "15 -0.15", "16 0.16", "17 0.12", "18 0.18", "19 -0.15", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.15", "26 0.37", "3 -0.81", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "5 -0.62", "6 -0.55", "7 0.41", "8 0.3", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 17 18 19 20 21 22 rings", "6 5 9 12 13 15 16 rings" } } }, count { heavy-atom 22, 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 3 } } }