187354 -OEChem-04172421313D 43 43 0 1 0 0 0 0 0999 V2000 -0.1303 0.9995 0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 2.0422 -0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 1.6396 2.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -2.0801 -1.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 -1.9187 1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 1.0989 -0.4567 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2699 -0.3958 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 1.6750 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 -1.3496 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 1.3689 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -2.8104 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 1.5024 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -3.7762 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 1.1879 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4535 0.7641 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 -0.5482 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 1.7078 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 -0.9167 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 1.3391 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 0.0270 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -1.5566 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 1.6394 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -0.6912 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 -0.5379 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 1.2281 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 2.7465 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 -1.0529 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -1.2872 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 2.4416 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 0.8272 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -2.9003 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 -3.1124 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 2.0226 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 0.4472 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -3.7430 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -3.5278 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 -4.8007 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 1.9182 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 2.7340 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 -1.9362 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 2.0739 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7898 -0.2600 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -2.7622 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 14 2 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 187354 > 1 > 1 47 13 64 96 68 72 38 37 2 30 65 67 24 98 61 83 80 11 73 62 39 48 103 79 100 71 88 90 15 60 41 23 57 101 22 5 99 40 14 53 26 78 16 44 76 45 102 89 52 54 59 35 27 87 34 74 17 97 58 7 46 69 85 93 31 28 18 29 51 94 50 66 43 84 91 92 82 4 6 8 9 32 33 75 36 63 21 70 56 12 49 20 86 55 3 81 77 25 19 42 10 95 > 21 1 -0.43 10 0.28 12 0.28 14 0.63 15 0.09 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.63 3 -0.57 38 0.4 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.5 5 -0.57 > 10 > 9 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 5 6 7 8 9 11 hydrophobe 6 15 16 17 18 19 20 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0002DBDA00000001 > 48.4867 > 45.729 > 10062212 137 18129370515542502807 10759866 29 18411418410387674918 11315181 36 17988370372667926048 11370993 70 18335419127188204036 12788726 201 17560529404167540601 13533116 47 18340762663689452879 15196674 1 18412262813964224663 167882 2 18262518091820486730 18335252 98 18260270789649911299 192875 21 18126842699059311099 200 152 17203334441580281077 20645477 70 18261672580173854202 21054139 6 18341608287052617444 22393880 68 18129940208188137308 23559900 14 18200584779529342706 3004659 81 18269270175409575070 34934 24 18412262856787452932 57005193 9 18413103991709228660 67856867 119 18411410683999998170 9709674 26 18341055189284843407 9981440 41 18262798609309738938 > 402.82 10.17 3.34 1.15 2.22 2.81 -0.27 -3.93 3.12 4.32 -0.58 -0.17 -0.06 -1.43 > 812.522 > 235.2 > 2 5 10 $$$$