PC-Compound ::= { id { id cid 5378007 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 3, 6, 27, 8, 5, 8, 12, 13, 16, 7, 11, 10, 18, 14, 10, 15, 21, 22, 15, 23, 19, 24, 17, 25, 17, 26, 20, 28, 29, 30, 31, 32, 20, 33, 34, 35, 36, 37 }, order { double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 8, rtop 14, rbottom 4, parity opposite, 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 }, conformers { { x { { -17615, 10, -4 }, { 6046, 10, -4 }, { -1309, 10, -4 }, { -19919, 10, -4 }, { -33683, 10, -4 }, { 19638, 10, -4 }, { 28718, 10, -4 }, { -13782, 10, -4 }, { 46668, 10, -4 }, { 4219, 10, -3 }, { 24202, 10, -4 }, { -12376, 10, -4 }, { -41888, 10, -4 }, { -22545, 10, -4 }, { 37674, 10, -4 }, { -39721, 10, -4 }, { -36874, 10, -4 }, { 24194, 10, -4 }, { -18525, 10, -4 }, { -32166, 10, -4 }, { 61073, 10, -4 }, { 49251, 10, -4 }, { 17404, 10, -4 }, { -1858, 10, -4 }, { -52475, 10, -4 }, { 41039, 10, -4 }, { 4314, 10, -4 }, { -50363, 10, -4 }, { -43141, 10, -4 }, { 32527, 10, -4 }, { 19929, 10, -4 }, { 16832, 10, -4 }, { -12655, 10, -4 }, { -36918, 10, -4 }, { 65459, 10, -4 }, { 66639, 10, -4 }, { 62372, 10, -4 } }, y { { 3281, 10, -3 }, { 372, 10, -4 }, { 11644, 10, -4 }, { -3558, 10, -4 }, { -4017, 10, -4 }, { 694, 10, -4 }, { -8452, 10, -4 }, { 9605, 10, -4 }, { 164, 10, -3 }, { -798, 10, -3 }, { 10317, 10, -4 }, { -15355, 10, -4 }, { 8115, 10, -4 }, { 21882, 10, -4 }, { 10788, 10, -4 }, { -16367, 10, -4 }, { 20229, 10, -4 }, { -18853, 10, -4 }, { -27575, 10, -4 }, { -28088, 10, -4 }, { 2146, 10, -4 }, { -15075, 10, -4 }, { 17519, 10, -4 }, { -17209, 10, -4 }, { 7088, 10, -4 }, { 1833, 10, -3 }, { -5391, 10, -4 }, { -16995, 10, -4 }, { 2907, 10, -3 }, { -25133, 10, -4 }, { -1421, 10, -3 }, { -25532, 10, -4 }, { -3672, 10, -3 }, { -37602, 10, -4 }, { -789, 10, -3 }, { 8315, 10, -4 }, { 6355, 10, -4 } }, z { { 5038, 10, -4 }, { 5518, 10, -4 }, { 5524, 10, -4 }, { -83, 10, -4 }, { -2821, 10, -4 }, { 2026, 10, -4 }, { 7479, 10, -4 }, { 2814, 10, -4 }, { -5156, 10, -4 }, { 3898, 10, -4 }, { -7048, 10, -4 }, { -143, 10, -4 }, { -2845, 10, -4 }, { 2678, 10, -4 }, { -10629, 10, -4 }, { -5594, 10, -4 }, { -309, 10, -4 }, { 17207, 10, -4 }, { -2923, 10, -4 }, { -5644, 10, -4 }, { -8986, 10, -4 }, { 8149, 10, -4 }, { -11537, 10, -4 }, { 767, 10, -4 }, { -5029, 10, -4 }, { -17694, 10, -4 }, { 13739, 10, -4 }, { -7756, 10, -4 }, { -385, 10, -4 }, { 20558, 10, -4 }, { 26159, 10, -4 }, { 12634, 10, -4 }, { -3154, 10, -4 }, { -7846, 10, -4 }, { -9136, 10, -4 }, { -1861, 10, -4 }, { -19015, 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 "00520FD700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 948298, 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 { 30476, 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 { "10366900 7 17417806210507050040", "10411042 1 18052537957275094735", "10616163 171 18411982472469048654", "10759866 29 18261391105287106746", "11578080 2 17681232751145956644", "12107183 9 17831293900841583122", "12173636 292 18268137670001611549", "12236239 1 18186520973321378512", "12390115 104 17843976844962572201", "12553582 1 18268140032407736683", "12714826 92 17917712430586794707", "12788726 201 18411134727908674059", "13167823 11 18334295357732826606", "13760787 19 18334856104151773250", "14251757 5 18340209682023225426", "14386348 63 16988847185243126750", "14790565 3 18198067967649994001", "15415430 112 18411981372919977834", "16752209 62 18342163475778945635", "17492 89 18408321060067955995", "17804303 29 18272930566004389137", "17870717 6 18130520668580780318", "18681886 176 18341330085342093776", "18785283 64 16899064063939200265", "200 152 18260267477443928064", "20511986 3 18114726175816714584", "20645477 70 15502646075859716752", "20871999 31 18412261752685302735", "21267235 1 18337961198230215351", "21634736 98 18264487467501194580", "22393880 68 18410011048684455052", "2297311 6 18271252706517322215", "23402539 116 18412261744269571772", "23402655 69 18259988163194476516", "23557571 272 18202008741328465388", "23559900 14 18272644684217737712", "23598291 2 18115017494710930690", "238078 22 18341333383096378913", "25147074 1 18113891629622736578", "2838139 119 16519038902363772069", "3004659 81 18261667185605454718", "335352 9 18341046402942156031", "4214541 1 18411139134444834196", "474 4 17458634432106506460", "559249 180 18337388245435059750", "58051976 100 18335420170786161693", "603831 33 18333445456629793162", "67856867 119 18262795293911782536", "6823239 73 18059564828623819464", "9709674 26 18272938193555473542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41634, 10, -2 }, { 1059, 10, -2 }, { 293, 10, -2 }, { 1, 10, 0 }, { 106, 10, -1 }, { 2, 10, -2 }, { -14, 10, -2 }, { 5, 10, -2 }, { 287, 10, -2 }, { -377, 10, -2 }, { -19, 10, -2 }, { 82, 10, -2 }, { 23, 10, -2 }, { -162, 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 { 912983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2244, 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 { 1, 6, 9, 10, 5, 3, 7, 12, 4, 2, 8, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.18", "14 0.56", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.14", "19 -0.15", "2 -0.46", "20 -0.15", "21 0.14", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.49", "33 0.15", "34 0.15", "4 0.09", "5 0.03", "6 0.1", "7 -0.14", "8 0.36", "9 -0.14" } }, { 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 { 2, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 4 5 12 16 19 20 rings", "6 4 5 8 13 14 17 rings", "6 6 7 9 10 11 15 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }