70477034 -OEChem-04242405253D 54 56 0 0 0 0 0 0 0999 V2000 -6.7479 -0.3329 -0.6395 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 2.5829 0.5022 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 0.1398 -0.0146 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1855 -3.6938 0.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -0.3305 -1.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 -1.2501 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 -2.1310 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 0.6224 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 -3.5867 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 1.0364 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 1.9838 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.1212 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 0.8001 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 2.6570 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3023 0.5461 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -4.9548 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -3.5884 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3716 1.9129 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 1.6952 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.4531 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 0.4723 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 2.2314 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1538 0.2697 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 2.0287 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 1.0479 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 -1.7694 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 0.2792 -2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -1.5899 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 -1.3585 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -1.7367 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -2.0939 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -4.2192 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -3.9262 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 -1.1838 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -0.1837 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 3.7203 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -5.0127 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 -5.8261 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -5.0215 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -2.6044 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -3.7007 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -4.3544 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 2.4245 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 2.7024 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 2.9998 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 -0.4859 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 2.6347 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 0.8912 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 -2.2190 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -2.0480 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -2.2074 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 0.2028 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 1.3330 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -0.2385 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 2 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 19 2 3 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M CHG 1 3 1 M END > 70477034 > 0.8 > 9 76 113 81 105 69 91 95 31 102 119 45 96 127 125 66 98 101 123 97 5 41 56 92 18 82 104 111 74 124 126 43 62 61 58 108 103 122 34 77 120 60 70 55 117 78 67 27 68 64 29 93 71 35 121 38 114 50 59 112 100 10 130 106 89 51 63 86 79 118 84 39 80 30 32 129 40 19 128 24 16 116 28 36 75 26 90 1 46 107 88 99 87 54 11 17 15 49 2 47 57 115 110 72 94 65 12 33 52 22 48 53 7 42 83 6 20 44 3 85 37 25 109 4 13 23 73 21 14 8 > 35 1 -0.18 10 0.33 11 0.04 12 -0.15 13 -0.11 14 -0.15 15 0.18 16 0.27 17 0.27 18 -0.15 19 -0.18 2 -0.08 20 0.03 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.37 3 -0.18 34 0.15 35 0.15 36 0.15 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 0.51 8 0.33 9 0.27 > 7 > 5 1 4 cation 1 5 cation 5 2 3 8 10 11 rings 6 20 21 22 23 24 25 rings 6 8 11 12 14 15 18 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 043364EA00000009 > 92.0314 > 25.443 > 10050765 1 18122340182829725249 10906281 52 18129961081603368096 10940486 97 18116721914070580428 11135926 11 18409157832657881847 11370993 70 18411700989302712830 11421498 54 12391528463913193380 12156800 1 16770660145014635614 12553582 1 17544496591730509970 12788726 201 17610919154358513154 13402501 40 18201999949657576024 13540713 5 17984410847161096825 13617811 41 18259985990215942493 138480 1 17689715255662627994 15927050 60 18411975875858497147 20197701 30 18410571773665280639 20567600 347 18333733485526345354 20645477 70 17275111609104155420 21304304 249 18337386055518677498 21781051 124 17896621620545315411 22393880 68 18267588992493371677 23366157 5 17898293793079009291 23559900 14 18342184358268648276 283562 15 18342457011488469849 3298306 158 18336832996131120895 3383291 50 18338513170379116947 340366 18 17896038904688447181 4073 2 18266174110550498856 4340502 62 18410855464470647516 5104073 3 18129669599510737049 5385378 56 18265620879707226137 59755656 215 18342741806353054556 59755656 520 18334849541378454662 6669772 16 18342452638478130030 67856867 119 18119525440945522219 9709674 26 18273221914979317452 9981440 41 18334861610653593555 > 546.42 12.79 4.78 1.33 4.01 7.52 -0.53 -8.93 -1.05 0.01 1.7 -1.43 0.39 0.93 > 1134.98 > 316.4 > 2 5 10 $$$$