13945 -OEChem-03292404103D 34 35 0 1 0 0 0 0 0999 V2000 -3.5858 -1.5242 0.1221 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 1.1707 1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 4.0267 -0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 -0.2409 0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 1.4079 0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 -2.2484 -0.9515 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 -0.8601 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 -2.4052 1.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 0.3218 0.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -0.8327 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -3.1283 -0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 2.7610 -0.6594 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4507 1.7618 0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5091 2.1678 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 1.5074 0.3561 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2148 0.6416 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -0.8832 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 0.3515 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -2.0324 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 -1.9627 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 2.9164 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 2.2449 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 1.4252 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 2.9019 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 2.2182 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 0.0896 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 1.0712 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 4.6179 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -0.9000 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -2.9784 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -4.0205 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -3.1275 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 -3.1035 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 -1.4311 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 16 1 0 0 0 0 5 18 2 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 M END > 13945 > 0.8 > 1 16 36 33 29 28 12 18 35 4 23 30 11 25 20 26 32 22 14 27 13 5 19 9 31 15 6 34 24 7 17 3 21 10 2 8 > 26 1 1.51 10 -0.66 11 -0.85 12 0.28 13 0.28 15 0.58 16 0.28 17 -0.04 18 0.84 19 -0.14 2 -0.56 20 0.49 28 0.4 29 0.15 3 -0.68 30 0.15 31 0.4 32 0.4 33 0.5 34 0.5 4 -0.55 5 -0.57 6 -0.77 7 -0.77 8 -0.7 9 -0.47 > 5 > 12 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 1 6 7 8 anion 5 2 12 13 14 15 rings 6 9 10 17 18 19 20 rings > 20 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0000367900000001 > 19.1304 > 60.98 > 10616163 171 18340208488122232246 10967382 1 18266740371137240594 116883 192 18336542729393278661 12500047 106 17687746039248748236 12506688 2 18342175574416709121 12553582 1 18337966678523647239 12633257 1 17843694261329702939 13004483 165 18339350877890401775 13140716 1 18340211773719479347 13544653 18 18413108385508121779 138480 1 15023585169765037325 14223421 5 18341325592215471492 14251705 54 18336831986702906539 14790565 3 17761776573585232340 14863182 85 18119537788849754868 15352361 1 18410291419606962391 15422964 175 18409444816922403773 17357779 13 18337375094123510319 17859628 97 16894833138377785091 19141452 34 18268717108587592513 19591789 44 17039803230982545204 20291156 8 18411702097188315631 20645477 70 17902217147120201855 21665056 4 17688027513972231685 221490 88 18339927009372936514 2255824 54 17905895030220370989 23557571 272 18261941973392016320 23558518 356 18188497848352894176 23559900 14 18267293249672181136 2871803 45 18335978696807340327 46194498 28 17604983888092364573 474229 33 18338793550413232952 6443956 14 18336826493777455661 7364860 26 18049722124875367201 81228 2 18187931616628039185 8809292 202 18122065299688414434 9709674 26 18197211438999939356 > 359.41 7.44 4.01 0.87 1.54 1.36 0 -6.97 -0.1 0.47 0.38 0.48 -0.04 0.59 > 735.629 > 209.1 > 2 5 10 $$$$