PC-Compound ::= { id { id cid 4100876 }, 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 { br, cl, s, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34 }, aid2 { 31, 25, 13, 16, 17, 24, 15, 17, 33, 34, 10, 13, 15, 13, 14, 11, 12, 35, 14, 17, 18, 19, 20, 16, 21, 22, 36, 23, 37, 38, 39, 40, 26, 41, 25, 42, 25, 43, 27, 28, 44, 29, 30, 45, 46, 47, 48, 49, 50, 31, 51, 32, 52, 33, 33, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 35, parity any, type tetrahedral }, planar { left 16, ltop 3, lbottom 15, right 21, rtop 26, rbottom 41, parity any, 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 { { 71894, 10, -4 }, { -38505, 10, -4 }, { 1701, 10, -3 }, { -42705, 10, -4 }, { 496, 10, -4 }, { -5023, 10, -3 }, { 80863, 10, -4 }, { -5749, 10, -4 }, { -6722, 10, -4 }, { -20318, 10, -4 }, { -27084, 10, -4 }, { -24869, 10, -4 }, { -337, 10, -4 }, { -2033, 10, -3 }, { 3169, 10, -4 }, { 17004, 10, -4 }, { -41432, 10, -4 }, { -17934, 10, -4 }, { -35983, 10, -4 }, { -26765, 10, -4 }, { 27838, 10, -4 }, { -22161, 10, -4 }, { -40211, 10, -4 }, { -56182, 10, -4 }, { -33299, 10, -4 }, { 41796, 10, -4 }, { -56064, 10, -4 }, { -63312, 10, -4 }, { 48979, 10, -4 }, { 4742, 10, -3 }, { 62173, 10, -4 }, { 60613, 10, -4 }, { 6799, 10, -3 }, { 82948, 10, -4 }, { -2242, 10, -3 }, { -9365, 10, -4 }, { -41429, 10, -4 }, { -22383, 10, -4 }, { -25032, 10, -4 }, { -37572, 10, -4 }, { 26832, 10, -4 }, { -1671, 10, -3 }, { -48901, 10, -4 }, { -61264, 10, -4 }, { -66213, 10, -4 }, { -50651, 10, -4 }, { -50843, 10, -4 }, { -72438, 10, -4 }, { -66533, 10, -4 }, { -56925, 10, -4 }, { 44386, 10, -4 }, { 41776, 10, -4 }, { 65077, 10, -4 }, { 93708, 10, -4 }, { 79114, 10, -4 }, { 78136, 10, -4 } }, y { { 24117, 10, -4 }, { -55203, 10, -4 }, { 6686, 10, -4 }, { 23863, 10, -4 }, { -8487, 10, -4 }, { 6489, 10, -4 }, { -163, 10, -4 }, { 2364, 10, -4 }, { 14934, 10, -4 }, { 1514, 10, -4 }, { 10643, 10, -4 }, { -1265, 10, -3 }, { 8476, 10, -4 }, { 16474, 10, -4 }, { -3038, 10, -4 }, { -126, 10, -3 }, { 13189, 10, -4 }, { -21038, 10, -4 }, { -17294, 10, -4 }, { 25316, 10, -4 }, { -5428, 10, -4 }, { -34219, 10, -4 }, { -30474, 10, -4 }, { 27614, 10, -4 }, { -38937, 10, -4 }, { -3962, 10, -4 }, { 3986, 10, -3 }, { 15854, 10, -4 }, { 7281, 10, -4 }, { -13862, 10, -4 }, { 8669, 10, -4 }, { -12476, 10, -4 }, { -121, 10, -3 }, { 6358, 10, -4 }, { 479, 10, -3 }, { -17737, 10, -4 }, { -10819, 10, -4 }, { 35347, 10, -4 }, { 21223, 10, -4 }, { 26397, 10, -4 }, { -10386, 10, -4 }, { -4069, 10, -3 }, { -34015, 10, -4 }, { 30354, 10, -4 }, { 43238, 10, -4 }, { 48079, 10, -4 }, { 3773, 10, -3 }, { 19206, 10, -4 }, { 8252, 10, -4 }, { 1092, 10, -3 }, { 1495, 10, -3 }, { -22686, 10, -4 }, { -20221, 10, -4 }, { 7702, 10, -4 }, { 143, 10, -4 }, { 16183, 10, -4 } }, z { { -12363, 10, -4 }, { 4021, 10, -4 }, { 944, 10, -3 }, { -3767, 10, -4 }, { -21562, 10, -4 }, { 9553, 10, -4 }, { 5055, 10, -4 }, { -1736, 10, -4 }, { 18538, 10, -4 }, { -3399, 10, -4 }, { 6595, 10, -4 }, { -1534, 10, -4 }, { 9355, 10, -4 }, { 16741, 10, -4 }, { -10941, 10, -4 }, { -5826, 10, -4 }, { 4476, 10, -4 }, { 7126, 10, -4 }, { -8491, 10, -4 }, { 27091, 10, -4 }, { -12394, 10, -4 }, { 885, 10, -3 }, { -6766, 10, -4 }, { -6796, 10, -4 }, { 1904, 10, -4 }, { -7858, 10, -4 }, { -15816, 10, -4 }, { -13296, 10, -4 }, { -1156, 10, -3 }, { 25, 10, -4 }, { -7253, 10, -4 }, { 4333, 10, -4 }, { 693, 10, -4 }, { 17563, 10, -4 }, { -13665, 10, -4 }, { 12906, 10, -4 }, { -15306, 10, -4 }, { 26689, 10, -4 }, { 37104, 10, -4 }, { 25844, 10, -4 }, { -22024, 10, -4 }, { 15674, 10, -4 }, { -12252, 10, -4 }, { 2537, 10, -4 }, { -18121, 10, -4 }, { -11008, 10, -4 }, { -25209, 10, -4 }, { -18354, 10, -4 }, { -614, 10, -3 }, { -20707, 10, -4 }, { -17758, 10, -4 }, { 292, 10, -3 }, { 10512, 10, -4 }, { 1897, 10, -3 }, { 25716, 10, -4 }, { 17813, 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 "003E930C00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1014153, 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 { 45752, 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 { "10076449 9 17489585697534790765", "10165383 225 18338796707699946877", "10675989 125 17764314933790298061", "10906281 52 17559692662939045465", "11007060 377 18339929225391178921", "11135609 187 18057604270600802881", "11297750 10 18055066821254656667", "11443803 9 17895188854226778765", "12293681 160 17986948558320179713", "12596602 18 18411703227603120678", "13540713 4 17915443103333620825", "13631057 29 18266181815183971554", "13690498 29 18197217160129064471", "14068700 675 18118686766634098263", "14674994 50 14835538372132003549", "14844126 61 18341617078724981035", "15131766 46 18117001190551933276", "15439362 3 17684646529477467957", "1577012 14 18261397784868451164", "19304144 158 17678738918121778933", "19427546 20 18337960094233300767", "20105231 36 7925622350286265904", "20511986 3 18337946805979273482", "21639891 77 18271532013163094875", "21859007 373 17752203886035119972", "23559900 14 18060131055099464120", "23569943 247 16154525633552735666", "3633792 109 18050565145181966173", "4015057 19 17274812563252589921", "4073 2 18342463638823103458", "4258327 124 18188789321686812437", "4403749 210 18200583809336310078", "4409770 3 18410296935046564547", "44802255 64 18188214200143603679", "4625314 4 18409167706708509020", "484985 159 16660937693635331187", "497634 4 18261956348974357342", "5104073 3 18130795521572982338", "5265222 85 18408322198665851083", "57527295 17 18058426769875831287", "57816373 69 18048877391320039242", "59755656 520 18336819802492475215", "6009941 240 18413667998709914434", "6669772 16 18198348351831339351", "70634741 139 18339363066617080773", "7226269 152 18201156560061923769", "9961470 85 18266462001438820134", "9981440 41 17631742543062891487" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67793, 10, -2 }, { 1965, 10, -2 }, { 478, 10, -2 }, { 176, 10, -2 }, { 3894, 10, -2 }, { 458, 10, -2 }, { -57, 10, -2 }, { -812, 10, -2 }, { 188, 10, -2 }, { -1235, 10, -2 }, { 1, 10, -1 }, { -24, 10, -2 }, { -123, 10, -2 }, { 22, 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 { 143918, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3889, 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 { 7, 2, 17, 28, 15, 27, 13, 19, 6, 8, 1, 18, 29, 3, 22, 25, 11, 26, 24, 16, 4, 5, 12, 23, 20, 9, 21, 14, 10, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.11", "10 0.58", "11 -0.12", "12 -0.14", "13 0.65", "14 0.03", "15 0.62", "16 0.12", "17 0.71", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.14", "21 -0.18", "22 -0.15", "23 -0.15", "24 0.28", "25 0.18", "26 0.03", "29 -0.15", "3 -0.24", "30 -0.15", "31 0.11", "32 -0.15", "33 0.08", "34 0.28", "36 0.15", "37 0.15", "4 -0.43", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.36", "8 -0.42", "9 -0.62" } }, { 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 { 62, 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 { "9", "1 1 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 24 27 28 hydrophobe", "5 3 8 13 15 16 rings", "6 12 18 19 22 23 25 rings", "6 26 29 30 31 32 33 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }