70032210 -OEChem-04242411223D 72 76 0 1 0 0 0 0 0999 V2000 4.7098 0.4580 -3.6760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -0.3247 0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 2.4986 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -0.8220 -1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5836 -1.3489 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8247 0.7984 -0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -2.5220 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 -4.9170 -0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 2.7578 0.6862 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 -0.9720 0.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 5.1082 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 6.1785 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 6.5371 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 4.1327 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 2.1861 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 2.0808 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 0.8011 0.5442 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4925 0.7998 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 -0.0802 0.8204 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6089 0.4113 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3843 -1.0247 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 -0.0677 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 -1.3778 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 -0.6251 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -1.9084 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -0.5155 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 3.0152 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 -1.4104 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 0.2839 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 2.4840 -2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6492 -0.4003 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 1.1183 -2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 -2.5685 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -1.4625 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -3.7785 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -2.6727 1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 -3.8307 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 -2.9091 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2168 -6.1110 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 4.6897 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 6.2431 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 6.4614 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 7.0599 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 6.8333 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 4.2434 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 4.3153 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 1.0219 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 0.4641 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 1.3017 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 -0.0955 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6398 -1.9352 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2927 0.1174 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5129 0.9057 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3267 -0.4880 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9718 -2.1249 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 -1.5438 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 0.0979 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -2.0970 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 -2.8607 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 4.0861 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -0.7758 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 3.1500 -3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 -0.5680 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -2.7120 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4212 -0.9592 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 -4.7337 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -2.8416 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -3.9275 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -2.2375 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -6.9155 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 -6.3927 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -6.0386 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 16 2 0 0 0 0 4 26 2 0 0 0 0 5 31 1 0 0 0 0 5 65 1 0 0 0 0 6 31 2 0 0 0 0 7 33 1 0 0 0 0 7 38 1 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 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 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 28 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > 70032210 > 1.2 > 2 35 27 31 29 16 5 32 14 36 34 28 12 22 10 17 37 20 21 33 23 19 4 15 25 9 11 18 24 30 6 26 7 3 1 13 8 > 49 1 -0.18 10 -0.66 11 -0.19 12 -0.2 13 -0.2 14 0.4 15 0.12 16 0.57 17 0.34 18 -0.14 19 0.57 2 -0.56 20 0.06 21 0.06 24 0.3 25 0.3 26 0.57 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.66 32 0.18 33 0.08 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 5 -0.65 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.5 66 0.15 7 -0.36 8 -0.36 9 -0.48 > 11.6 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 31 anion 6 10 21 22 23 24 25 rings 6 15 18 27 29 30 32 rings 6 28 33 34 35 36 37 rings 7 2 9 15 16 17 18 19 rings > 39 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 042C9B5200000002 > 141.2569 > 60.994 > 10554248 39 18335124381670196647 10675989 125 18198348561804968057 10721379 63 18339078310380958025 10940486 97 17473001501517771262 11578080 2 16588607403364916290 12440610 7 17678734777509203875 13636023 51 17530687636387619159 13757389 114 17257106865706898342 14068700 675 18190454961870739386 14068700 686 17758679232787968515 15183329 4 18131074832049134057 15484559 13 18340773761843034014 15664445 248 18271537488845937916 15950262 2 14998558648882380268 18365409 1 17544754526081623021 19301679 30 18123458393642971282 21133410 58 18339065009880663727 21344244 78 18336814296028039986 22033318 11 17841745966387559329 3534868 343 18263372399560193806 44280117 145 17763466120185441566 44802255 64 16158255336298565758 45266715 3 18267324165432055214 46194498 28 17749103370555819487 513532 50 17560802177540294574 57527293 21 17103969111664675794 6695519 79 17617682268124920531 > 753.42 14.11 8.42 2.22 43.78 6.89 1.5 -10.01 5.25 -11.99 -2.78 -3.28 0.47 -3.3 > 1606.876 > 416.6 > 2 5 10 $$$$