68355297 -OEChem-04262400333D 66 70 0 1 0 0 0 0 0999 V2000 -3.8809 -1.4459 2.5947 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -1.5919 -1.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -1.8654 2.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 -0.0398 3.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 0.9026 1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 2.7013 2.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -1.0420 -2.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 4.8797 0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 0.6668 -0.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 -3.1951 -0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 2.3015 -0.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -1.6301 0.0033 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9762 -0.1813 0.1158 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1069 -0.7633 -0.8127 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7363 -0.8917 1.2281 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1244 0.5790 -0.6033 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2415 -2.1677 -0.9182 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2753 0.6640 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -0.0967 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 0.0380 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 2.0615 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 0.4260 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -1.0488 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 2.0030 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 2.7549 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 0.0167 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 2.7541 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 -0.9112 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -3.6865 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -4.2985 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 4.1328 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 1.0071 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 4.1209 -1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 4.8090 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -1.8171 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -1.2397 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 -3.0517 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -2.4743 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2463 -3.3804 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -2.4733 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -1.0385 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 0.0381 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 0.1658 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -2.5615 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 1.1751 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 0.6576 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 -2.2970 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -1.4130 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 2.2272 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6435 -4.0075 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 -2.9499 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -4.5481 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 -4.0398 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -4.6926 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -5.1274 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 0.6068 2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 2.0833 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 4.6468 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 5.8753 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -0.5420 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 5.8036 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 2.5416 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 3.0759 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 -3.7688 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2913 -2.7283 -2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 -4.3412 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 14 1 0 0 0 0 2 47 1 0 0 0 0 3 15 1 0 0 0 0 3 48 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 56 1 0 0 0 0 6 24 1 0 0 0 0 6 57 1 0 0 0 0 7 23 2 0 0 0 0 8 31 1 0 0 0 0 8 61 1 0 0 0 0 9 32 2 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 32 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 20 26 2 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 27 49 1 0 0 0 0 28 35 1 0 0 0 0 28 36 2 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 34 2 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 60 1 0 0 0 0 37 39 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > 68355297 > 0.8 > 1 6 25 17 13 23 14 10 22 3 18 20 24 15 9 8 12 16 19 11 5 21 4 7 2 > 52 1 -0.18 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.14 17 0.33 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.14 23 0.49 24 0.05 25 0.03 26 0.03 27 -0.15 28 -0.14 29 0.27 3 -0.68 30 0.27 31 0.08 32 0.62 33 -0.15 34 -0.15 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 47 0.4 48 0.4 49 0.15 5 -0.53 56 0.45 57 0.45 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.45 62 0.37 63 0.37 64 0.15 65 0.15 66 0.15 7 -0.57 8 -0.53 9 -0.57 > 4.6 > 17 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 17 20 23 26 rings 6 13 16 18 21 24 25 rings 6 21 25 27 31 33 34 rings 6 28 35 36 37 38 39 rings > 39 > 5 > 1 > 0 > 0 > 0 > 1 > 420 > 041304E100000001 > 130.7522 > 86.432 > 10169797 241 17247814261623803851 10940486 97 17686049501381602890 11421498 54 18334858341756121958 11763715 3 18119843306768435703 12788726 201 18187358835451766083 133893 2 17976839893248401401 1361 2 18051981612564493852 13690498 29 18123775070224329166 13782708 43 18201726154456943966 13911987 19 18045521947475422348 15200665 1 18048323237121250785 15664445 248 18339357594860634636 1813 80 18338236076474412239 20587220 46 15828544895740124383 20739085 24 17835782463756632375 20775438 99 17906973393371478437 23559900 14 18195518191135654478 340366 18 17615409156250864662 3737641 26 18271536341957950355 4017518 198 17187289504952423676 4409770 3 17909549454921176559 469060 322 18338809986646640920 57527585 103 17197438641346927247 57527585 21 17534946027757587788 > 747.55 9.67 6.08 2.3 1.07 4.69 -1.01 -8.79 3.09 2.39 1.82 0.15 -0.05 1.46 > 1648.975 > 400.1 > 2 5 10 $$$$