44601673 -OEChem-04252410203D 85 91 0 1 0 0 0 0 0999 V2000 5.1775 -6.1526 1.5675 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -1.5243 -3.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 2.4856 -1.7001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 4.2802 2.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 0.6307 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7164 -2.0201 0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -0.4643 -2.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 -1.0425 1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 2.9119 0.4397 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 -1.3687 -1.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 0.1530 -0.9330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2129 0.7206 -0.1284 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4729 1.2612 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -0.9903 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -0.1818 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 -0.3280 -1.6924 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6833 2.0543 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 -1.1323 -3.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 3.1456 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 -2.1255 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -0.8464 -2.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 -2.3931 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 2.1164 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 4.0073 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 2.6030 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 -2.9090 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 -1.2373 -1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 4.6904 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 3.7923 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -2.2081 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 -4.1476 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 2.5519 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 4.2778 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9315 -0.5318 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 -2.6871 2.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 2.9041 2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 4.5538 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -4.6386 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 -3.9180 2.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3734 -0.9578 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6740 -1.1918 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -0.7337 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8414 -1.3181 2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8116 -2.0915 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 0.7390 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 1.9194 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 0.8053 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -1.1674 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 0.2174 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 0.6505 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 1.4110 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 2.5648 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 -1.4105 -4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -0.4279 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 3.7965 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 -3.1980 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -2.7339 -2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 4.7314 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 3.3860 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 1.7824 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 2.2373 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -0.3478 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 -1.5677 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 -2.1406 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 5.6799 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 4.8335 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0008 3.4690 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 4.3423 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -4.7097 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 3.1369 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 1.5000 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 4.4542 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 4.9429 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -2.1261 3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 2.2779 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 2.7460 3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8341 5.6067 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 3.9463 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 -4.3048 3.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9000 -2.3239 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0623 -1.5270 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4971 0.1061 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 -0.0620 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6865 -1.1913 3.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6034 -2.7202 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 21 2 0 0 0 0 3 23 2 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 34 2 0 0 0 0 6 41 1 0 0 0 0 6 44 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 8 62 1 0 0 0 0 9 23 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 40 1 0 0 0 0 10 80 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 27 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 28 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 34 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 31 38 2 0 0 0 0 31 69 1 0 0 0 0 32 36 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 37 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 35 39 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 39 1 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 83 1 0 0 0 0 43 44 2 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 M END > 44601673 > 1.2 > 1 2 34 40 20 48 32 21 36 18 6 13 22 44 25 3 27 10 45 16 24 39 14 37 17 23 41 5 49 30 19 15 43 31 28 38 33 35 26 42 29 11 46 9 12 47 7 8 4 > 43 1 -0.18 10 -0.73 11 0.48 12 0.06 14 -0.33 16 0.06 18 0.3 2 -0.57 20 -0.18 21 0.57 22 0.18 23 0.57 27 0.06 3 -0.57 30 -0.15 31 -0.15 32 0.3 33 0.3 34 0.57 35 -0.15 36 0.28 37 0.28 38 0.18 39 -0.15 4 -0.56 40 0.48 41 -0.04 42 -0.15 43 -0.15 44 -0.01 5 -0.57 6 -0.28 62 0.27 69 0.15 7 -0.66 74 0.15 79 0.15 8 0.03 80 0.37 83 0.15 84 0.15 85 0.15 9 -0.66 > 13.2 > 15 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 5 19 24 25 28 29 rings 5 6 41 42 43 44 rings 5 8 14 20 26 30 rings 6 26 30 31 35 38 39 rings 6 4 9 32 33 36 37 rings 6 7 11 12 15 16 21 rings 6 7 11 14 18 20 22 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 02A8914900000001 > 104.9353 > 76.373 > 10006869 2 18201431493566533781 10190108 129 18337960085881288388 10305334 12 16189392448613188600 11607047 403 18336271240378938744 12047536 79 18410857647258428957 12422481 6 17488749957081414795 12608794 3 17834950872084455661 131258 38 17969509190863843218 13782708 43 18113057147874833871 15219462 58 18188512210359522192 15297060 5 15768673025716360015 19315092 285 18113902637328627267 19319366 153 18194677292199658036 20587220 46 17026029473730667355 20775438 99 14562823187158572083 21703447 108 18410019814306511640 21814621 53 17894904097889305309 21927370 108 18120922929162877458 563151 74 18264210382044773563 > 858.1 15.54 7.92 3.02 29.03 0.96 0.7 -10.29 -9.05 -14.55 -5.83 0.88 -1.99 -2.47 > 1860.381 > 468.9 > 2 5 10 $$$$