20176407 -OEChem-04172422173D 52 54 0 0 0 0 0 0 0999 V2000 0.1570 -3.1147 -2.7705 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 0.6848 -1.0644 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 0.1190 1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -2.7429 1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 3.1934 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -2.0222 1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 3.6872 -0.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6145 -0.2879 -0.8479 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 -1.2202 -1.3334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -1.9047 -0.6552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 -0.9374 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 -0.8599 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -0.7735 -2.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -0.6944 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0432 -0.4186 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -1.9945 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5125 0.6041 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -0.8132 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4977 1.9795 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -0.7236 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 0.5923 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0873 2.3642 1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4207 1.1964 2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.4582 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 0.9838 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 -1.8535 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 2.8465 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -3.9101 2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 4.5619 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 -0.4831 -2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 -2.0049 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 -1.9267 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 -0.3610 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -1.2469 -3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.2929 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 0.3709 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -1.1948 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 -1.4330 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6256 -0.2312 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -2.7937 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 2.6263 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 3.3670 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8854 0.9737 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 0.3492 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 2.0018 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 0.9205 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -4.5072 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -3.6231 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 -4.5058 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 4.6586 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 5.2044 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 4.8561 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 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 M END > 20176407 > 1 > 2 47 85 95 17 126 118 115 44 70 6 86 66 1 64 53 119 23 28 121 51 113 104 105 19 74 96 79 4 125 81 92 109 21 108 117 83 7 46 36 82 54 120 62 124 3 102 25 58 10 12 94 45 112 24 77 27 87 123 29 116 97 37 90 41 40 16 18 98 57 122 110 11 72 68 84 9 34 50 93 103 59 80 73 67 32 100 52 65 5 14 26 114 13 56 20 42 89 69 8 30 71 91 35 107 76 63 61 99 78 49 111 39 106 55 60 43 31 88 101 33 75 48 38 15 22 > 33 1 -0.38 10 -0.49 11 0.27 12 0.27 13 0.3 14 0.3 15 0.45 16 0.5 17 -0.04 18 0.1 19 -0.15 2 -0.08 20 -0.09 21 -0.18 22 -0.15 23 -0.01 24 -0.05 25 0.18 26 0.81 27 0.81 28 0.28 29 0.28 3 -0.28 4 -0.43 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.81 9 -0.66 > 10.2 > 9 1 1 acceptor 1 10 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 2 18 20 21 24 rings 5 3 17 19 22 23 rings 6 8 9 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0133DE1700000002 > 83.7641 > 45.672 > 10190108 129 18186805760467415276 10674148 151 18271540788262082284 10917259 128 17700120295908021016 11545043 162 16515681083819652447 1200032 147 18199489781743486968 12128747 34 17098037353115130647 12403259 118 18201996617247945863 12422481 6 18267861688562281669 12633257 1 17894345614010898343 13583140 156 17896578636096230039 13782708 43 16443616883763814922 13785724 45 18051976913954914694 13965767 371 18201140101694549846 14251764 75 18268158736758559333 14790565 3 18059296569003300717 14950920 106 18260269616881097275 15163728 17 17845669139238323517 15238133 3 17846214509959524192 15475509 8 18201167555632019086 19246450 95 17834655116319678843 19377110 9 18342458184219925279 21033650 10 16844450616368734647 21796203 349 18042104498286549674 22033318 11 18053957155812912937 22122407 14 18410867563826511793 23559900 14 17202213910920681495 249057 25 18201423788800990383 268830 7 18410005542420181191 3178227 256 17968089833886164720 3459 39 16988264396999503347 38570 142 18191595348939538012 439807 62 8790876377524103113 4408954 64 17250062315782265323 5104073 3 18114180899215892907 563151 74 18187932827702977672 57634706 229 17756156935839295380 57724786 102 18412263947672008596 6034566 193 18059026098033073481 6058803 2 18126262359253398398 7970288 3 13045940188210564921 86090 222 16588595180003959427 960060 61 9871459912068406163 > 560.22 14.67 4.71 2.46 20.58 2.56 -0.08 12.01 -9.17 -7.45 0.4 0.63 -2.09 -5.41 > 1159.793 > 323.7 > 2 5 10 $$$$