PC-Compound ::= { id { id cid 4454304 }, 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, 57, 58 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 15, 24, 29, 5, 9, 15, 23, 44, 8, 10, 7, 9, 16, 10, 15, 12, 14, 18, 35, 12, 13, 19, 36, 17, 22, 17, 37, 20, 38, 39, 21, 40, 41, 42, 43, 21, 45, 46, 47, 48, 49, 24, 25, 26, 27, 50, 28, 51, 28, 52, 53, 30, 31, 32, 54, 33, 55, 34, 56, 34, 57, 58 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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, 57, 58 }, conformers { { x { { -4471, 10, -4 }, { -31414, 10, -4 }, { 29379, 10, -4 }, { -135, 10, -2 }, { 2899, 10, -3 }, { 7386, 10, -4 }, { 7396, 10, -4 }, { 40763, 10, -4 }, { 1874, 10, -3 }, { 18344, 10, -4 }, { 52926, 10, -4 }, { 41547, 10, -4 }, { 63547, 10, -4 }, { 5141, 10, -3 }, { -3822, 10, -4 }, { -3545, 10, -4 }, { 62789, 10, -4 }, { 18724, 10, -4 }, { 53517, 10, -4 }, { -3292, 10, -4 }, { 7858, 10, -4 }, { 75828, 10, -4 }, { -25609, 10, -4 }, { -34232, 10, -4 }, { -28514, 10, -4 }, { -46111, 10, -4 }, { -40392, 10, -4 }, { -4919, 10, -3 }, { -40323, 10, -4 }, { -4518, 10, -3 }, { -44148, 10, -4 }, { -54153, 10, -4 }, { -53123, 10, -4 }, { -58125, 10, -4 }, { 18506, 10, -4 }, { 33259, 10, -4 }, { 50983, 10, -4 }, { -12404, 10, -4 }, { 70972, 10, -4 }, { 27338, 10, -4 }, { 61899, 10, -4 }, { 54572, 10, -4 }, { 44405, 10, -4 }, { -11899, 10, -4 }, { -11756, 10, -4 }, { 814, 10, -3 }, { 73361, 10, -4 }, { 80688, 10, -4 }, { 83181, 10, -4 }, { -22287, 10, -4 }, { -53031, 10, -4 }, { -42795, 10, -4 }, { -58424, 10, -4 }, { -42095, 10, -4 }, { -40264, 10, -4 }, { -58013, 10, -4 }, { -56215, 10, -4 }, { -65105, 10, -4 } }, y { { 8221, 10, -4 }, { -16072, 10, -4 }, { 17046, 10, -4 }, { -2229, 10, -4 }, { 5303, 10, -4 }, { 21894, 10, -4 }, { 9633, 10, -4 }, { -2923, 10, -4 }, { 25249, 10, -4 }, { 116, 10, -3 }, { -20195, 10, -4 }, { -12255, 10, -4 }, { -18822, 10, -4 }, { -1566, 10, -4 }, { 517, 10, -3 }, { 30696, 10, -4 }, { -9507, 10, -4 }, { 3743, 10, -3 }, { -301, 10, -2 }, { 42814, 10, -4 }, { 46182, 10, -4 }, { -27218, 10, -4 }, { -7583, 10, -4 }, { -14359, 10, -4 }, { -5866, 10, -4 }, { -19572, 10, -4 }, { -1108, 10, -3 }, { -17933, 10, -4 }, { -10815, 10, -4 }, { 2004, 10, -4 }, { -18507, 10, -4 }, { 7304, 10, -4 }, { -13206, 10, -4 }, { -3, 10, -2 }, { -8374, 10, -4 }, { -13318, 10, -4 }, { 5651, 10, -4 }, { 28343, 10, -4 }, { -8308, 10, -4 }, { 40301, 10, -4 }, { -27883, 10, -4 }, { -40269, 10, -4 }, { -29916, 10, -4 }, { -3917, 10, -4 }, { 4959, 10, -3 }, { 55618, 10, -4 }, { -37842, 10, -4 }, { -25459, 10, -4 }, { -249, 10, -2 }, { -804, 10, -4 }, { -25037, 10, -4 }, { -9834, 10, -4 }, { -22018, 10, -4 }, { 8204, 10, -4 }, { -28555, 10, -4 }, { 1737, 10, -3 }, { -19126, 10, -4 }, { 3831, 10, -4 } }, z { { -30203, 10, -4 }, { 5215, 10, -4 }, { 5307, 10, -4 }, { -11401, 10, -4 }, { -1396, 10, -4 }, { -3269, 10, -4 }, { -10055, 10, -4 }, { 79, 10, -4 }, { 4402, 10, -4 }, { -9142, 10, -4 }, { 11856, 10, -4 }, { 10438, 10, -4 }, { 2917, 10, -4 }, { -8856, 10, -4 }, { -18263, 10, -4 }, { -3989, 10, -4 }, { -7437, 10, -4 }, { 11142, 10, -4 }, { 23019, 10, -4 }, { 2855, 10, -4 }, { 10428, 10, -4 }, { 4235, 10, -4 }, { -16463, 10, -4 }, { -801, 10, -3 }, { -29894, 10, -4 }, { -1314, 10, -3 }, { -35022, 10, -4 }, { -26645, 10, -4 }, { 14407, 10, -4 }, { 12526, 10, -4 }, { 25253, 10, -4 }, { 21796, 10, -4 }, { 34521, 10, -4 }, { 32791, 10, -4 }, { -14342, 10, -4 }, { 17411, 10, -4 }, { -1698, 10, -3 }, { -9834, 10, -4 }, { -14488, 10, -4 }, { 17143, 10, -4 }, { 29704, 10, -4 }, { 191, 10, -2 }, { 291, 10, -2 }, { -1488, 10, -4 }, { 2277, 10, -4 }, { 158, 10, -2 }, { 328, 10, -3 }, { 13887, 10, -4 }, { -3551, 10, -4 }, { -37103, 10, -4 }, { -6787, 10, -4 }, { -45542, 10, -4 }, { -30644, 10, -4 }, { 4163, 10, -4 }, { 2661, 10, -3 }, { 20477, 10, -4 }, { 43085, 10, -4 }, { 40015, 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 "0043F7A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1301987, 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 { 45705, 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 { "10319926 262 15698006262005264638", "105312 117 8069453894410088892", "10794284 68 18059035937851478888", "10985338 8 16126987406683941904", "11059845 2 16702030746474240219", "11135926 11 18191309493091150612", "11331351 85 17845388682316853544", "11387372 6 17686624541662616338", "117089 54 15793450520269820835", "11991303 11 17975404716404134828", "12107183 9 18059866060191628185", "12342043 65 17532384247527840947", "12422481 6 17561092371205657564", "12633046 712 18114751546183218477", "12633257 1 17988656215531080413", "12760667 363 18336537236298905950", "13103583 49 18130792277901814046", "13383661 66 16661229016649661648", "13690498 29 15285361743146016703", "13726171 33 15068616085266570285", "14739800 52 15982839271839339688", "14904525 67 14476376285260369450", "14950920 106 18196668486942100531", "15021287 119 18201725071855516539", "15911013 46 17828777474823709787", "16067689 68 16916494853924516422", "19246450 95 18128267692420751425", "2132832 1 17559946787859297477", "21796203 349 18339939189889580138", "21814621 53 18118951724311015023", "22440779 20 18113334180847714733", "23522609 53 17987535851964014228", "25269216 80 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"2012.11.26" }, value fvec { { 678, 10, 0 }, { 1657, 10, -2 }, { 44, 10, -1 }, { 353, 10, -2 }, { 1292, 10, -2 }, { 614, 10, -2 }, { -1, 10, -1 }, { -1812, 10, -2 }, { 867, 10, -2 }, { 356, 10, -2 }, { 167, 10, -2 }, { -817, 10, -2 }, { -215, 10, -2 }, { -228, 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 { 1517361, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 359, 10, 0 } } } } }, 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 { 1, 63, 207, 22, 165, 185, 23, 136, 156, 94, 134, 201, 38, 80, 92, 45, 160, 72, 180, 109, 101, 41, 215, 96, 229, 44, 78, 163, 75, 66, 42, 190, 181, 228, 188, 196, 216, 4, 76, 186, 50, 222, 93, 213, 54, 36, 227, 154, 5, 3, 120, 128, 81, 152, 178, 59, 99, 172, 6, 58, 221, 98, 191, 153, 214, 26, 56, 74, 174, 83, 55, 71, 171, 132, 212, 97, 197, 145, 15, 173, 130, 102, 70, 135, 87, 179, 167, 168, 149, 68, 69, 133, 129, 107, 16, 199, 187, 86, 175, 204, 170, 224, 8, 108, 111, 52, 217, 166, 157, 202, 19, 198, 20, 31, 84, 151, 155, 53, 24, 88, 114, 192, 176, 182, 194, 203, 46, 158, 117, 131, 189, 37, 67, 49, 139, 89, 230, 159, 21, 206, 14, 29, 193, 225, 146, 73, 122, 11, 116, 140, 27, 211, 77, 118, 105, 12, 184, 48, 35, 143, 164, 90, 226, 115, 138, 57, 169, 126, 7, 177, 60, 209, 13, 2, 61, 91, 79, 104, 208, 141, 95, 148, 17, 9, 218, 40, 121, 220, 18, 10, 43, 223, 147, 62, 200, 106, 30, 210, 205, 195, 32, 112, 162, 123, 51, 183, 113, 124, 137, 33, 28, 219, 25, 82, 110, 127, 34, 144, 100, 161, 85, 39, 150, 103, 47, 119, 142, 64, 125, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "50", "1 -0.57", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.14", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.17", "20 -0.15", "21 -0.15", "22 0.14", "23 0.12", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.62", "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", "39 0.15", "4 -0.55", "40 0.15", "44 0.37", "45 0.15", "46 0.15", "5 0.31", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "7 0.09", "9 0.31" } }, { 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 { 6, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 23 24 25 26 27 28 rings", "6 29 30 31 32 33 34 rings", "6 3 5 6 7 9 10 rings", "6 6 9 16 18 20 21 rings", "6 8 11 12 13 14 17 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }