PC-Compounds ::= { { id { id cid 33741 }, 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 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 5, 31, 16, 19, 10, 14, 15, 5, 6, 10, 20, 7, 11, 8, 21, 22, 9, 23, 24, 9, 25, 26, 27, 28, 29, 30, 12, 13, 16, 32, 17, 33, 34, 35, 36, 37, 38, 39, 18, 18, 40, 41, 42, 43, 44 }, order { 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, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 10, bottom 6, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 11, parity clockwise, 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, 42, 43, 44 }, conformers { { x { { -12421, 10, -4 }, { 35426, 10, -4 }, { -23974, 10, -4 }, { -15979, 10, -4 }, { -698, 10, -3 }, { -30394, 10, -4 }, { -7842, 10, -4 }, { -30802, 10, -4 }, { -22237, 10, -4 }, { -16466, 10, -4 }, { 7637, 10, -4 }, { 14939, 10, -4 }, { 13514, 10, -4 }, { -24472, 10, -4 }, { -1814, 10, -3 }, { 28237, 10, -4 }, { 2681, 10, -3 }, { 34173, 10, -4 }, { 48969, 10, -4 }, { -11682, 10, -4 }, { -35286, 10, -4 }, { -36455, 10, -4 }, { -3267, 10, -4 }, { -2269, 10, -4 }, { -41155, 10, -4 }, { -27274, 10, -4 }, { -22294, 10, -4 }, { -26578, 10, -4 }, { -21192, 10, -4 }, { -631, 10, -3 }, { -8516, 10, -4 }, { 1048, 10, -3 }, { 8111, 10, -4 }, { -29045, 10, -4 }, { -1451, 10, -3 }, { -30714, 10, -4 }, { -20392, 10, -4 }, { -22595, 10, -4 }, { -7302, 10, -4 }, { 31423, 10, -4 }, { 44445, 10, -4 }, { 53167, 10, -4 }, { 49605, 10, -4 }, { 54981, 10, -4 } }, y { { 14059, 10, -4 }, { -4131, 10, -4 }, { -23616, 10, -4 }, { -487, 10, -4 }, { 10757, 10, -4 }, { 4487, 10, -4 }, { 23543, 10, -4 }, { 17118, 10, -4 }, { 28207, 10, -4 }, { -13078, 10, -4 }, { 6314, 10, -4 }, { 3076, 10, -4 }, { 5554, 10, -4 }, { -35662, 10, -4 }, { -26794, 10, -4 }, { -96, 10, -3 }, { 152, 10, -3 }, { -1735, 10, -4 }, { -817, 10, -3 }, { -2798, 10, -4 }, { 6499, 10, -4 }, { -3123, 10, -4 }, { 21932, 10, -4 }, { 31721, 10, -4 }, { 20584, 10, -4 }, { 148, 10, -2 }, { 36888, 10, -4 }, { 31526, 10, -4 }, { -10652, 10, -4 }, { -1655, 10, -3 }, { 22477, 10, -4 }, { 3569, 10, -4 }, { 7945, 10, -4 }, { -33426, 10, -4 }, { -39881, 10, -4 }, { -43348, 10, -4 }, { -19175, 10, -4 }, { -35985, 10, -4 }, { -2836, 10, -3 }, { 901, 10, -4 }, { -4794, 10, -4 }, { -10307, 10, -4 }, { -17431, 10, -4 }, { -115, 10, -4 } }, z { { 16782, 10, -4 }, { -16077, 10, -4 }, { 88, 10, -4 }, { -2112, 10, -4 }, { 3899, 10, -4 }, { -4414, 10, -4 }, { -4812, 10, -4 }, { -12951, 10, -4 }, { -6986, 10, -4 }, { 6675, 10, -4 }, { 5226, 10, -4 }, { -6172, 10, -4 }, { 1782, 10, -3 }, { 8432, 10, -4 }, { -12981, 10, -4 }, { -4964, 10, -4 }, { 19027, 10, -4 }, { 7636, 10, -4 }, { -14117, 10, -4 }, { -11919, 10, -4 }, { 5204, 10, -4 }, { -9455, 10, -4 }, { -14649, 10, -4 }, { -57, 10, -4 }, { -13901, 10, -4 }, { -23077, 10, -4 }, { -13677, 10, -4 }, { 2522, 10, -4 }, { 16278, 10, -4 }, { 8938, 10, -4 }, { 19695, 10, -4 }, { -16066, 10, -4 }, { 26926, 10, -4 }, { 18136, 10, -4 }, { 10193, 10, -4 }, { 3739, 10, -4 }, { -20502, 10, -4 }, { -16993, 10, -4 }, { -12475, 10, -4 }, { 28842, 10, -4 }, { 9298, 10, -4 }, { -24001, 10, -4 }, { -8303, 10, -4 }, { -9765, 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 "000083CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 638339, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "107951 10 17969521315366842595", "11640471 11 17313385569895509084", "116883 192 18124297557833393975", "12202030 40 17845937436959911658", "12363563 72 17903337535925082147", "12500047 106 18265600010149488928", "12553582 1 18116432742190702211", "12714826 92 18339929310874020595", "12788726 201 17895195532388922691", "12841375 5 17181670991853999123", "133893 2 17182775468611668777", "13538477 17 18040704862142512384", "14251764 30 17752787975834026531", "14817 1 13526123742251884593", "15163728 17 17390786666054213389", "15342168 16 14563399266784338692", "15669948 3 18186236212610335756", "15852999 172 18198045993926387564", "15906896 17 17894912884875519297", "16752209 62 18261940878517818347", "16945 1 18336532855295074657", "17357779 13 17985810752225974439", "1813 80 18048885379214781395", "18186145 218 17915446216942472489", "19868273 293 18187926127638332916", "200 152 14691988233758231372", "20600515 1 18267563789409481528", "20645476 183 17822293435863290783", "20645477 70 16916775267800600476", "20693207 138 18060136548689481476", "20871999 31 18335144210468221007", "21421566 26 18264787595367911052", "21452121 199 17758379061237700243", "21731516 1 18046062924249783723", "22907989 373 18410583889425443549", "23184049 29 18118670243952263561", "23366157 5 17034433770966052333", "23526113 38 17702926115387052840", "23557571 272 18339631360650812408", "23559900 14 18342452605062091408", "23598288 3 17749393624497962889", "2748010 2 18127398158468299459", "298252 57 17897151434652162849", "458136 41 17761778369218879921", "4921388 177 18411709759504625036", "6049 1 18131351951153728768", "7615 1 17240748602144242872", "77492 1 17241037704682450688", "81228 2 18339067302827495561", "88987 49 18262223452916804480", "90525 40 17968373425300537593", "9709674 26 18131055061333729180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 661, 10, -2 }, { 317, 10, -2 }, { 168, 10, -2 }, { 691, 10, -2 }, { 201, 10, -2 }, { -27, 10, -2 }, { 143, 10, -2 }, { 256, 10, -2 }, { -484, 10, -2 }, { 31, 10, -2 }, { 122, 10, -2 }, { 7, 10, -2 }, { 104, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 771871, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 215, 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, 8, 6, 14, 4, 12, 16, 10, 17, 11, 9, 13, 3, 7, 2, 15, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.27", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.27", "15 0.27", "16 0.08", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "3 -0.81", "31 0.4", "32 0.15", "33 0.15", "40 0.15", "41 0.15", "5 0.42" } }, { 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 { 52, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 cation", "6 11 12 13 16 17 18 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }