443076 -OEChem-03232314443D 68 72 0 1 0 0 0 0 0999 V2000 -8.2443 0.0917 0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 1.5120 -0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 2.3804 1.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 -0.2915 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.7384 -2.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2352 0.7001 -1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 -1.9760 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 -3.1326 1.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 -1.6426 2.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8239 0.0657 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9675 -1.0258 -0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5859 -0.5094 -0.7742 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8312 -0.0536 0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1250 -0.7324 0.5083 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1181 0.4973 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8937 -1.5941 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 0.9643 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2921 -1.5222 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -1.5685 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 1.3144 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 0.3957 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.9486 -1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 -0.0702 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 1.2075 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 0.3250 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 1.5849 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 1.1480 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 0.4630 -0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8529 1.0998 -1.0791 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9636 0.0494 -1.1065 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9036 -0.8582 0.1225 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4859 -1.3691 0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1954 3.7898 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -2.0325 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 -1.8413 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 0.3424 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -0.9382 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0177 -1.4329 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 -0.3426 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6782 1.2968 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 -2.6231 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 -0.9962 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 1.9336 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 1.1413 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0074 -1.0459 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6757 -2.5264 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 -1.9890 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -2.4016 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7091 2.0413 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 1.8340 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6245 1.0693 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 -0.3357 -2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -1.7553 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0285 -0.4823 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 1.5532 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 -0.0088 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -0.1883 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 1.8795 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -0.5352 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 -0.3184 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -2.0808 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 4.1130 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 4.0764 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 4.2855 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6494 2.1169 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9170 0.0064 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -2.4644 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 -3.5820 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 54 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 33 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 65 1 0 0 0 0 6 30 1 0 0 0 0 6 66 1 0 0 0 0 7 31 1 0 0 0 0 7 67 1 0 0 0 0 8 34 1 0 0 0 0 8 68 1 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 443076 > 1 > 1 15 23 22 24 3 31 26 30 25 19 7 9 14 4 13 2 8 21 6 27 29 28 20 17 11 16 18 10 12 5 > 32 1 -0.68 13 0.14 14 0.28 2 -0.36 21 -0.14 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 0.08 28 0.56 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.34 33 0.28 34 0.66 4 -0.56 5 -0.68 54 0.4 55 0.15 56 0.15 6 -0.68 65 0.4 66 0.4 67 0.4 68 0.5 7 -0.68 8 -0.65 9 -0.57 > 6.6 > 19 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 34 anion 5 10 11 14 16 18 rings 6 10 11 12 13 15 17 rings 6 12 13 19 21 22 23 rings 6 21 23 24 25 26 27 rings 6 4 28 29 30 31 32 rings > 34 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C2C400000001 > 124.7406 > 96.665 > 10 15 16343698854699080570 10050765 1 17558262404680456557 10299344 5 18409169917461560735 10319926 262 17132111373052753455 10622 236 17898839150910158034 10692045 39 15554444115424965547 11456790 92 17560252414064991691 11646440 116 16200159811143492971 11991303 11 17464519924413745517 12166972 35 18340208591798137421 12236239 1 18412547621545400348 12516196 113 18201720656655704816 12788726 201 18341902831625755640 13533116 47 18186800283544764842 13560911 43 18201727271364524025 13782708 43 18187358831758451631 14068700 675 17918278657848624977 14251764 18 18341614832356001087 14705955 166 15625946374534110978 15119646 104 18113615664883156130 15183329 4 18342738524987179197 15352257 5 17240203252935600627 15849732 13 17203613696027121733 19301679 30 18129384787439467030 19319366 153 18260543442558607034 19841028 212 18187925020186280362 20567600 234 14404891531461781243 20567600 75 17240198820666143839 21344244 181 16443067175310118154 21781055 127 15840455690428997321 23516275 137 18190199917722537347 23522609 53 18195276418921764545 23559900 14 18041563675724970761 23569914 152 16015166829526252463 23569943 247 16951675888580172867 244849 19 18047478004299431041 3004659 81 18059580229738407661 335352 9 17703795851398522501 3383291 50 17203610419690028143 3411729 13 17273404188053347352 345986 75 18266165159226360744 34797466 226 15574719114014653751 350125 39 17774728649325737321 397830 11 14188999146398836319 4073 2 17970071251637207930 4093350 32 17095809931340989652 4098825 35 17676203537572879093 46194498 28 16153429459093748150 5104073 3 17559958900025833595 513202 73 17968371239726615269 54039377 194 18263077722524603706 59755656 215 14923941258235012849 6086070 43 18270947004363688213 86090 222 15625684768207902756 > 646.88 20.74 2.55 1.92 7.46 1.32 -0.37 -8.64 0.03 -1.86 -1.01 -2.27 -0.45 -3.32 > 1398.415 > 350.9 > 2 5 10 $$$$