44825298 -OEChem-05102417573D 47 50 0 1 0 0 0 0 0999 V2000 -2.5576 2.6783 0.6181 S 0 3 2 0 0 0 0 0 0 0 0 0 6.4135 -2.4667 0.0207 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 -2.5464 1.5579 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 -3.1467 -0.4725 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 3.7066 -0.3276 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8984 2.7927 2.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 -4.4070 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 2.3788 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 1.3607 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 -2.5105 -1.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 1.2273 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.3430 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 1.2886 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 2.4148 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 1.1414 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 0.9330 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 -1.0895 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 0.0982 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 0.9827 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 -1.2342 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -2.3591 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.3809 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 1.8200 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 -0.2215 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 -3.2567 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -0.8076 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3195 1.3933 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 0.0795 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 -2.2121 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 0.2806 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 1.2629 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 3.1936 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 1.4173 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 0.4090 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 2.1739 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 3.3972 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 2.3071 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 0.2005 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 1.7930 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 -2.8085 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0756 -2.2079 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 -1.0843 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 2.8539 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -0.3472 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -2.8442 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 2.0849 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7048 -0.2326 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 7 25 2 0 0 0 0 8 11 1 0 0 0 0 8 12 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 20 1 0 0 0 0 10 25 1 0 0 0 0 10 45 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 18 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M CHG 2 1 1 5 -1 M END > 44825298 > 0.8 > 1 40 127 102 9 98 116 19 60 76 49 103 101 52 14 31 50 90 29 117 85 115 124 113 25 80 24 95 33 126 88 122 84 57 32 47 45 105 86 39 23 30 37 48 66 54 128 123 89 81 91 58 92 131 18 93 72 120 71 53 44 70 79 42 110 27 104 96 38 125 51 4 111 121 62 35 63 114 2 56 74 99 119 36 78 82 77 61 17 112 118 59 5 108 21 94 46 100 107 7 83 41 65 28 3 68 97 11 20 64 15 69 87 130 106 55 67 12 109 26 43 129 22 75 6 34 73 8 16 13 10 > 37 1 1.45 10 -0.55 11 0.36 12 0.36 13 0.37 14 0.37 15 -0.01 16 0.1 17 -0.14 18 -0.15 19 -0.15 2 -0.34 20 0.12 21 0.2 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 -0.14 27 -0.15 28 -0.15 29 1.16 3 -0.34 38 0.15 39 0.15 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.85 9 -0.84 > 5.6 > 8 1 10 donor 1 6 acceptor 1 7 acceptor 1 9 cation 5 10 17 20 21 25 rings 6 15 17 18 19 20 24 rings 6 16 22 23 26 27 28 rings 6 8 9 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02ABFAD200000001 > 73.4563 > 40.687 > 10074138 170 16986891029182022592 105312 117 14273742841131485640 10622 236 18408594864448879418 10928967 22 17917427695677393279 11136131 41 18261103068555585522 11315621 136 18407763634232994958 117089 54 18120384408603965155 11763715 3 18263946460310011533 11796584 16 18198910215009931908 12174731 88 17974279920351262186 12422481 6 17346336889834778591 12559416 138 18271800293642602854 13103583 49 17416423137070580123 13383661 66 17535483839452484059 1361 4 18411703201459381398 13631057 29 18340493382088394544 14150023 24 17838340684208766377 14211702 104 18341616997436535438 14251764 30 18193278727006237043 14347332 77 18408884061892332715 14480069 147 18334019410247651283 14848178 5 18412254026397800938 14866123 147 18341616993526293801 14950920 106 17131837624421223211 15163728 17 12035729760770965016 15250474 111 18336262336953905602 15320291 9 18197775501145493646 15361156 5 17896622599998331716 15728490 83 18408610244985476467 17492 89 18410011078221692300 17857418 61 18338513037398394136 17909252 39 18267022941204174216 18393751 57 10015592752987376197 19319366 153 17547576336700949357 20775530 9 18197772417874978415 21703447 108 18198898296149210048 22393880 68 17749377170346558101 23559900 14 18341037593089434817 24893989 43 16259280839037769375 2838139 119 8574437503961347250 329604 57 18410575127866109030 4015057 19 17894926139435420280 439807 62 18335983168390820831 44062 13 18339362959348692257 444735 86 18260822748133578714 46194498 28 17315351685606316981 463206 1 18192714432400621266 484985 159 18412829080138748659 5104073 3 18202563947904713136 6034566 193 11025781086725146239 6431902 208 18411136961101919446 70251023 43 18191588773281433881 7970288 3 18195529427049909487 9981440 41 16198460911055079045 > 546.28 15.09 4.72 1.4 12.28 2.41 -0.11 14.54 1.89 -3.36 -0.53 -1.09 -0.35 -1.36 > 1178.867 > 303.7 > 2 5 10 $$$$