PC-Compounds ::= { { id { id cid 59885758 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 18, 3, 12, 36, 14, 5, 6, 25, 26, 7, 27, 28, 8, 29, 30, 9, 31, 32, 9, 10, 11, 12, 33, 13, 34, 13, 35, 15, 18, 19, 22, 17, 18, 20, 19, 21, 37, 23, 38, 24, 39, 40, 41, 42, 24, 43, 44 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 14, rtop 15, rbottom 18, 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 }, conformers { { x { { 26456, 10, -4 }, { -5867, 10, -4 }, { 4608, 10, -4 }, { -63708, 10, -4 }, { -67185, 10, -4 }, { -52583, 10, -4 }, { -55128, 10, -4 }, { -41023, 10, -4 }, { -42349, 10, -4 }, { -28858, 10, -4 }, { -31369, 10, -4 }, { -18053, 10, -4 }, { -19301, 10, -4 }, { 14985, 10, -4 }, { 15904, 10, -4 }, { 39354, 10, -4 }, { 39328, 10, -4 }, { 27131, 10, -4 }, { 27407, 10, -4 }, { 50753, 10, -4 }, { 50967, 10, -4 }, { 3889, 10, -4 }, { 62266, 10, -4 }, { 62377, 10, -4 }, { -60522, 10, -4 }, { -72556, 10, -4 }, { -70374, 10, -4 }, { -75601, 10, -4 }, { -56655, 10, -4 }, { -49028, 10, -4 }, { -57296, 10, -4 }, { -53608, 10, -4 }, { -27873, 10, -4 }, { -32188, 10, -4 }, { -11093, 10, -4 }, { -6643, 10, -4 }, { 28202, 10, -4 }, { 50841, 10, -4 }, { 51298, 10, -4 }, { 106, 10, -3 }, { 6449, 10, -4 }, { -4351, 10, -4 }, { 71153, 10, -4 }, { 71354, 10, -4 } }, y { { -22473, 10, -4 }, { 501, 10, -4 }, { -7779, 10, -4 }, { 12209, 10, -4 }, { -247, 10, -3 }, { 13617, 10, -4 }, { -10074, 10, -4 }, { 4217, 10, -4 }, { -7173, 10, -4 }, { 6603, 10, -4 }, { -15741, 10, -4 }, { -2048, 10, -4 }, { -13202, 10, -4 }, { -1968, 10, -4 }, { 12402, 10, -4 }, { -4732, 10, -4 }, { 8838, 10, -4 }, { -10687, 10, -4 }, { 17085, 10, -4 }, { -12598, 10, -4 }, { 14494, 10, -4 }, { 21133, 10, -4 }, { -6838, 10, -4 }, { 6683, 10, -4 }, { 16637, 10, -4 }, { 17754, 10, -4 }, { -6897, 10, -4 }, { -3402, 10, -4 }, { 11556, 10, -4 }, { 23991, 10, -4 }, { -20818, 10, -4 }, { -7335, 10, -4 }, { 15296, 10, -4 }, { -24469, 10, -4 }, { -20141, 10, -4 }, { 554, 10, -3 }, { 27541, 10, -4 }, { -23152, 10, -4 }, { 25023, 10, -4 }, { 22548, 10, -4 }, { 3136, 10, -3 }, { 18576, 10, -4 }, { -12889, 10, -4 }, { 1116, 10, -3 } }, z { { -8356, 10, -4 }, { -13717, 10, -4 }, { -12186, 10, -4 }, { 5807, 10, -4 }, { 7924, 10, -4 }, { -4565, 10, -4 }, { 13416, 10, -4 }, { -2211, 10, -4 }, { 5947, 10, -4 }, { -8783, 10, -4 }, { 7648, 10, -4 }, { -709, 10, -3 }, { 114, 10, -3 }, { -7218, 10, -4 }, { -3362, 10, -4 }, { 407, 10, -4 }, { 3745, 10, -4 }, { -5226, 10, -4 }, { 1713, 10, -4 }, { 2353, 10, -4 }, { 9109, 10, -4 }, { -5269, 10, -4 }, { 77, 10, -2 }, { 11074, 10, -4 }, { 1533, 10, -3 }, { 2486, 10, -4 }, { -1598, 10, -4 }, { 14878, 10, -4 }, { -14544, 10, -4 }, { -4518, 10, -4 }, { 13073, 10, -4 }, { 23932, 10, -4 }, { -15256, 10, -4 }, { 14082, 10, -4 }, { 2734, 10, -4 }, { -22501, 10, -4 }, { 4574, 10, -4 }, { -22, 10, -3 }, { 11819, 10, -4 }, { -15733, 10, -4 }, { -2105, 10, -4 }, { 1422, 10, -4 }, { 9238, 10, -4 }, { 1524, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0391C8BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870053, 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 { 35574, 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 { "10 15 18408882966712783936", "10299344 5 17168146732776133170", "10319926 262 18187654617428880227", "10591671 39 12679173938507240009", "10670039 82 13326865417438966986", "10688039 33 18261109651822610724", "11089746 13 16774071890898096872", "11646440 116 18410863156994737753", "12236239 1 16917343736153962111", "12596602 18 18413107285775085051", "12633257 1 18261393402941349891", "13402501 40 18334857212147801714", "13533116 47 14764077714002091508", "13668630 136 13190340153776347353", "14251764 18 18411136961191323909", "14341114 176 18408323289519076248", "14420673 8 18040999522864293275", "14528608 73 10592044652397636729", "14790565 3 17616534403830165388", "15003188 100 10375863087413635314", "15142383 8 16950555554523605677", "15188451 53 17676772089002502219", "15238133 3 18334022682870072212", "15348495 7 18335984276001292457", "15475509 35 17096067123231797072", "15475509 84 17988081085119272608", "15527383 91 18411698803154043444", "15537594 2 15719385148778430051", "15961568 22 13326857729331430474", "1813 80 16515404070923494708", "18335252 98 13398632784258642333", "19784866 140 12685088189798486799", "1979834 28 18272939310494760390", "20511986 3 17417517069140336039", "21033648 29 18130773564745142961", "21130935 74 18412545405353617619", "21267235 1 18339360774307370118", "21623969 137 18412265029787612542", "21637258 2 15502371244501099503", "21859007 373 17822842075487277861", "22122407 14 17346325933293955833", "23522609 53 15214166058496266319", "23559900 14 18263945275077626111", "2767999 5 16200431368650242545", "2838139 119 17131828764083403233", "29717793 49 12901541330255545178", "3004659 81 17676498241465293982", "312425 54 18113620075503463203", "3178227 256 18411412913747343138", "33382 64 16588576527393047664", "3383291 50 17531538680553497595", "3472631 163 15123503748590242656", "34797466 226 9943803408756392891", "351380 3 14923942353483192011", "4073 2 18114185293241996634", "4340502 62 18408041797236175242", "465052 167 18186798076722793978", "497634 4 8070037679171215775", "5104073 3 18337952410378533451", "542803 24 16200432472456824375", "5924683 9 18269271438753011063", "59755656 520 13901901194099020261", "9995097 60 18411138030574766543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47808, 10, -2 }, { 1736, 10, -2 }, { 188, 10, -2 }, { 113, 10, -2 }, { 52, 10, -1 }, { 12, 10, -2 }, { 0, 10, 0 }, { 48, 10, -2 }, { -77, 10, -1 }, { -46, 10, -2 }, { 2, 10, -2 }, { 12, 10, -2 }, { -9, 10, -2 }, { 121, 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 { 1055221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2549, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 4, 2, 6, 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 { "31", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.1", "13 -0.15", "14 0.44", "15 -0.12", "16 0.09", "17 0.03", "18 0.48", "19 -0.18", "2 -0.46", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "3 -0.49", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "43 0.15", "44 0.15", "6 0.14", "7 0.14", "8 -0.14", "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 { 28, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 14 15 16 17 18 19 rings", "6 16 17 20 21 23 24 rings", "6 4 5 6 7 8 9 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 148 } } }