57173502 -OEChem-04242419343D 45 46 0 0 0 0 0 0 0999 V2000 3.7266 -0.4820 -0.9328 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 2.1182 1.0728 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 0.0103 -2.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -1.7788 -0.5728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 1.5897 2.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 3.4144 0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.1816 0.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 -3.0827 0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3217 0.4766 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 2.0649 0.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2263 -1.4410 0.8302 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 1.1939 0.1193 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 -0.9627 0.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1148 0.8472 -0.5029 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 0.7397 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 0.9289 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -0.5156 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 0.3107 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -1.3659 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 0.9047 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7009 0.2622 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0816 -0.6228 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 0.3156 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8457 -1.7724 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1439 -0.0178 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 -1.3513 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -3.4605 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3436 1.8581 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 0.4250 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 1.6782 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -0.0270 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 1.2750 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 2.9064 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 1.0017 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 -2.0324 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4283 0.8980 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1191 -0.6986 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 2.1505 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9091 -2.0236 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4443 -4.5257 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 -2.9100 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 -3.3157 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3435 2.0966 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6239 2.0778 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1551 2.4824 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 9 25 1 0 0 0 0 9 28 1 0 0 0 0 10 20 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 22 2 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 12 38 1 0 0 0 0 13 23 1 0 0 0 0 13 24 2 0 0 0 0 14 23 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 57173502 > 1.4 > 1 48 5 56 69 84 21 66 86 18 45 92 36 27 11 42 16 15 85 12 53 96 6 25 101 99 38 76 94 62 13 19 75 72 59 33 49 57 79 63 50 93 90 61 97 31 58 68 32 10 60 26 39 34 7 71 64 35 67 43 77 30 17 29 73 91 81 44 4 74 47 70 3 20 78 82 40 80 37 55 46 14 88 89 83 8 41 24 95 65 2 100 23 54 98 87 51 28 52 9 22 > 35 1 1.2 10 -0.79 11 -0.62 12 -0.55 13 -0.62 14 -0.62 15 0.11 16 0.11 17 -0.01 18 -0.15 19 0.16 2 1.33 20 0.87 21 -0.15 22 0.16 23 0.74 24 0.39 25 0.39 26 -0.15 27 0.28 28 0.28 3 -0.65 33 0.42 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.65 5 -0.65 6 -0.65 7 -0.57 8 -0.36 9 -0.36 > 10 > 11 1 10 donor 1 11 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 6 11 17 18 19 21 22 rings 6 13 14 23 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 036865FE00000001 > 51.4506 > 55.906 > 10369192 42 12396300352999070819 10391435 84 18342451578169528762 10670039 82 17749101168023508901 11315181 36 18060140946962572977 11646440 116 17203333321179048202 11719270 70 18341892970618480542 12082328 90 16732987535441372435 12166972 35 18186525432109569740 12373685 5 17168140192168715480 12516196 113 17561365063164164992 12643181 29 18408882941080143067 12857493 111 18273493459591824369 12977781 61 17753624739016704192 13177829 20 13039180416139282516 14251751 18 18337396036067767818 14251752 14 18113898251644356279 15183329 4 18186518787014271905 15230672 131 18186793661101509275 15510800 12 18060150841945185902 16991971 28 18130801066370467460 16992727 255 18040435473135096919 20281389 69 8862939464365818574 20567600 70 18341615949316458202 21033650 10 17603580799497325953 21315764 119 18186520973606247879 22224240 67 15482665771865886996 23559900 14 18339356491660993545 249999 5 17843676901753368896 2747138 104 17418097616292168184 2838139 119 14923943470148497518 3004659 81 18261107491358601920 3663271 9 12823303381241766494 4093350 32 14707197787243610384 4098825 35 17749104474246051732 4280585 95 18408323293513616616 439807 62 18189062043683625883 444735 79 10087637113808902761 5385378 56 11458415830958744384 58902169 19 17312825991739393982 59682541 35 17774996896193014752 59755656 520 13406799942800751256 6126387 218 16343701002900329025 613672 6 17988374710046221126 9862886 166 18410298020971495010 99344 41 18186517683698943266 > 517.94 24.07 2.87 1.4 9.36 0.83 0.01 6.68 8.23 -3.5 -1.22 0.43 -0.44 1.52 > 1053.31 > 300.6 > 2 5 10 $$$$