6960367 -OEChem-05042416293D 65 69 0 1 0 0 0 0 0999 V2000 -1.4060 2.5643 -1.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 -3.0839 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 5.0245 1.8378 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4627 6.2136 1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 0.9759 -1.4129 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 0.7104 -1.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -0.9625 -0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 -1.1242 0.8098 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -0.2157 -1.8715 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5999 -1.2721 -1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -0.5662 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -0.5408 -1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -0.8986 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -0.6217 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 2.2637 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -1.2089 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 3.3242 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -1.0178 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 4.6919 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 -1.1314 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -2.5497 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -0.4982 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 5.8208 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.0897 2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -2.2415 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 -3.1798 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2585 -1.1283 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4435 -2.4692 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -0.9352 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 -1.5014 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 -0.0263 2.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 -2.3574 2.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 -1.2497 3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 5.6627 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3153 -1.1088 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9994 -1.6751 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 -1.4787 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6316 -2.2986 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -0.0036 -2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -2.2199 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -1.4543 -3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -0.4171 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 3.0582 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 3.3326 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 4.9373 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 4.6646 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 -3.1332 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 0.5465 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 5.9375 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 6.7619 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 1.0512 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -3.1158 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 -4.2241 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 -0.5181 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 -0.6475 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 -1.6630 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 0.8366 3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -3.3095 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -1.3396 3.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9747 -0.9563 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4128 -1.9633 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9172 -1.6139 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9544 -1.4660 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 -1.9645 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5027 -2.9458 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 28 1 0 0 0 0 2 38 1 0 0 0 0 3 34 1 0 0 0 0 4 34 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 34 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 31 1 0 0 0 0 24 51 1 0 0 0 0 25 32 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 29 35 1 0 0 0 0 29 55 1 0 0 0 0 30 36 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 M CHG 1 3 -1 M END > 6960367 > 1.2 > 1 5 20 19 9 3 12 6 22 11 17 13 7 8 18 4 16 14 21 10 15 2 23 24 > 52 1 -0.57 10 0.06 11 -0.18 12 0.3 13 0.23 14 -0.3 15 0.57 16 0.09 17 0.06 18 0.05 2 -0.36 20 -0.02 21 -0.15 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.91 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.9 42 0.15 47 0.15 48 0.15 5 -0.3 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.51 60 0.15 61 0.15 62 0.15 7 0.59 8 -0.71 9 0.48 > 10.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 3 3 4 34 anion 5 5 6 9 10 12 rings 5 7 8 11 13 14 rings 6 16 21 22 26 27 28 rings 6 18 24 25 31 32 33 rings 6 20 29 30 35 36 37 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 006A34EF00000001 > 114.9234 > 60.957 > 11115154 58 18335141939285167609 11297750 10 18261103080728435325 11445158 3 16988265522280869948 11607047 403 17329160572299173251 12741549 16 18131347475544781097 12788726 201 17905028279754939628 14395042 70 18126860501931473001 14400156 96 17987224711537024097 14713325 29 17982449296314125508 14955137 171 18261397775582476291 19311894 1 17687184193560559118 23559900 14 18336266851386922883 3633792 109 16298113068742925566 4408954 87 17193501252171068689 508180 173 18113621158368159721 513532 50 18188483709241388979 6004065 56 18335989765027999486 6086070 43 18261945277202763341 6376802 137 18262807263578902560 9981440 41 17402897120829591313 > 738.62 14.81 6.79 2.43 15.97 19.72 -1.45 -20.4 0.56 -7.88 -1.73 -0.48 -0.13 1.72 > 1617.135 > 400.4 > 2 5 10 $$$$