69222671 -OEChem-05102404123D 44 47 0 0 0 0 0 0 0999 V2000 -5.6892 1.4247 0.2103 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -0.4333 -1.2747 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 -0.4938 -0.5729 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 1.4724 0.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -1.8543 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 -2.2737 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 0.2336 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 1.5759 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -1.7906 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 2.1697 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 0.1787 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.3147 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 3.5120 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 -0.5611 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0343 -0.5508 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -2.5848 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 3.6545 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 4.2536 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 -0.1050 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -2.1389 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 0.0943 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -1.9330 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 -0.8989 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0357 -0.6222 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 -2.6496 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9908 -1.9942 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -2.2713 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 -2.2829 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -1.9021 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 -3.3679 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 0.0941 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 1.8777 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 4.0043 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 0.0655 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 -3.5517 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 4.2282 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 5.2989 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 -2.7570 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 1.1605 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -2.4712 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8632 -0.5644 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 -0.1126 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 -3.7175 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 -2.5522 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 31 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 69222671 > 0.8 > 1 12 30 54 21 34 41 40 33 24 3 16 13 6 14 9 39 51 15 2 17 53 46 8 28 26 35 31 29 19 47 45 43 23 44 25 52 4 18 5 36 27 38 49 42 37 48 11 10 22 32 7 50 20 > 38 1 -0.18 10 0.31 11 0.62 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.62 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.37 6 0.14 7 0.41 9 -0.14 > 5 > 7 1 2 donor 3 2 3 7 cation 3 3 4 11 cation 6 14 21 22 24 25 26 rings 6 3 4 7 8 10 11 rings 6 8 10 12 13 17 18 rings 6 9 15 16 19 20 23 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0420410F00000001 > 84.2134 > 35.695 > 10006869 2 18050557448827730303 10622 236 17485059110884510319 10675989 125 16607436166566530181 11456790 92 18340502101815972817 11725454 13 12823306692608894807 12107183 9 18342464742391880251 12166972 35 17988071314205427131 12422481 6 17846500305372394686 12553582 1 18340190977999755878 12633257 1 17203331143087342675 12760667 363 18337945701819374062 12788726 201 18337404751068004222 12838863 1 18271516530217507519 13004483 165 18339917134915737824 13103583 49 18342468062016978275 13140716 1 18413386561939698581 13533116 47 18046909565895256299 13583140 156 18263078984986012703 14466204 15 18341616980161480035 14725015 67 18408887322669666657 14739800 52 16627706152612126000 14790565 3 17617940674411342276 14950920 106 18051156940663847243 15042514 8 18267864974154208292 15475509 84 17917436414714536888 15927050 60 17691972979000728828 16087824 20 18267584607527648973 16110190 28 18341614844955923072 173720 79 10015581645711020172 17492 89 18122063371675717451 17980427 23 17131551747277217373 20739085 24 18269843171465711476 21033648 29 17632004304461350387 21033650 10 13191454943336830206 2132832 1 17558530655516563007 22849341 161 18342468079032855696 22950370 63 18409448111426265366 229767 44 18270694047901024257 2838139 119 11887673961744560618 3117164 225 18271804661491440457 3421961 26 18338516468687010224 4409770 3 18190732038832555093 513202 73 18196097642554328834 6009941 240 17749390330564047107 7097593 13 18124314067439863783 79837 15 17621319031292794144 > 521.99 13.13 4.56 1.15 4.1 4.53 -0.01 -10.34 4.47 -0.41 0.56 -1.25 -0.68 0.06 > 1143.826 > 280.8 > 2 5 10 $$$$