969516 -OEChem-09032120243D 47 48 0 0 0 0 0 0 0999 V2000 7.4029 -1.3263 0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3871 -1.1972 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -3.3404 -0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 -1.9508 1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 3.9183 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 2.0147 -1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 0.1624 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 0.0187 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.7881 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 0.0090 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 -0.2584 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -1.1716 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3336 -0.9225 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -0.8321 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 -0.3500 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 1.4098 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 0.7211 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 -2.1824 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -1.3004 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 2.8559 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 2.0663 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 -2.0125 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2767 -1.0140 1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 1.5414 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 1.3763 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8896 -0.2460 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 -0.7771 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 3.8125 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 2.3169 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 0.8262 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 0.0602 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -0.7339 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -0.1676 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 2.2679 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 0.6886 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -2.7946 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -1.3074 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 0.7093 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 1.4686 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1616 -3.2862 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2855 -2.1323 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2578 -0.0732 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 0.6611 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8763 -0.5400 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4576 -1.2860 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 0.3132 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2037 -1.0768 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 22 2 0 0 0 0 14 32 1 0 0 0 0 15 23 2 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 25 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 969516 > 1 > 82 80 54 21 40 74 55 61 46 34 47 4 43 38 81 26 17 78 6 35 23 73 57 63 2 39 32 14 1 30 56 36 72 41 70 60 3 69 27 58 33 25 49 71 42 65 28 76 5 48 52 77 37 79 59 9 29 8 13 50 31 20 62 7 44 16 66 75 51 68 67 22 64 45 24 12 19 11 18 15 10 53 > 39 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.18 17 -0.18 18 0.08 19 0.08 2 -0.36 20 0.49 21 0.49 22 -0.15 23 -0.15 24 -0.14 25 -0.14 26 0.28 27 0.28 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.45 41 0.45 5 -0.57 6 -0.57 7 0.03 8 0.03 9 0.12 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 9 anion 6 7 10 12 14 18 22 rings 6 8 11 13 15 19 23 rings > 27 > 0 > 0 > 2 > 0 > 0 > 1 > 49 > 000ECB2C00000052 > 92.651 > 45.672 > 10 15 12751240315890217573 10319688 140 18337398252872831732 10669705 162 18337104575972446653 10917259 69 18192703459598944165 11211813 128 18272932692783743174 11410812 94 16370996361790263860 117089 54 18267879293612551318 11828532 37 17896331370365246675 12342043 65 18188209905213906085 12758862 65 18410567410511369408 12760667 363 18411139121760541745 13533116 47 18272092759487660785 1361 87 17822307806824084883 13673619 4 18187085057046420093 13782708 43 18187646942401274497 13911852 28 18342177760919306525 13955234 65 18127412482311963032 14251764 75 8934705700369515222 14931854 50 17458064828953579058 15188451 53 18040713637372491534 15510800 12 18334017193917594602 15519825 34 15769481128208245039 16096371 109 17842545529393793568 1768 124 17918273151673982878 190975 80 18273208699771038632 1979834 28 17274556351083136116 20105231 36 17632018551801690966 20165401 70 18269560610432539175 2026 5 18187081767692646843 21033650 10 16081361917848681093 21307412 95 17967532394149105875 21315764 119 16081364133534249763 21585481 104 14779540124190440126 21585482 111 9150633321735644751 21585482 310 18261684739337370307 21682296 61 18408609175854266457 22149856 69 18130234757594157200 229767 8 17769106648757633326 2303208 19 17749956686811695209 23559900 14 17895477059232625973 270888 7 9367336016755256852 3014063 24 18201716258419056095 32027 91 18336829796691442577 3383291 50 18335703857830032987 34797466 226 16806453698591057205 4046055 4 18260545598226657845 439807 62 17967816037266467641 4461854 278 17917996092435725982 46194498 28 17749669692248635052 474113 269 18060412513729437109 5104073 3 17843397381307680056 513202 73 18411700985483149125 5718773 13 18410291402073184614 59682541 35 18342166779510532640 6126387 218 18059849546448719409 96874 4 17846488266996003727 9689198 14 12751239220357137022 9962374 69 18270389628765581455 > 520.43 25.03 3.33 1.58 5.48 1.87 -0.01 -22.64 -2.84 -3.92 0.39 2.68 -0.7 1.55 > 1103.249 > 290 > 2 5 10 $$$$