3197279 -OEChem-05211307503D 77 80 0 1 0 0 0 0 0999 V2000 -5.3363 4.9071 -1.3620 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -2.0026 2.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 2.0555 1.9602 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.1309 0.9279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -2.9611 0.2463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 0.4939 1.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 0.5283 -0.5531 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9226 0.0940 -1.3718 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -4.2809 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -4.3651 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 -5.3564 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -4.3552 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 -5.3451 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 -5.4410 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -0.6610 0.2088 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5469 -1.9240 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 -0.6192 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 1.0517 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 1.0768 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 0.4341 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 -1.2619 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 0.0627 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 2.0795 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 1.1362 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5323 -1.2225 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 0.1020 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 -0.5407 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 0.4909 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 2.2676 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 2.8467 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1775 -0.4986 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 3.2228 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 3.8020 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 1.1691 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 3.9899 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 0.8436 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 1.9100 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8982 2.2277 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2315 0.4325 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7643 1.4797 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -4.4543 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 -5.2927 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -3.5378 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 -6.3422 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -5.2262 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 -3.3740 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 -4.5013 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 -6.1862 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -4.4327 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -6.4268 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 -5.3614 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 -2.7793 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0966 -0.6633 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 0.2678 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 1.5779 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 0.4875 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -0.6172 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 -1.8016 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 0.5601 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 2.1944 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 1.1207 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3324 -1.7271 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 0.6347 -2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -0.5606 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 0.5149 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 1.6776 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 2.7478 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3576 0.4342 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9218 -0.5492 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -1.3402 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 3.3690 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 4.4004 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 -0.2635 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 2.5338 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 3.0562 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8647 -0.1815 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8230 1.7091 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 34 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 52 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 34 1 0 0 0 0 7 36 1 0 0 0 0 7 73 1 0 0 0 0 8 36 1 0 0 0 0 8 39 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 53 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 25 1 0 0 0 0 21 58 1 0 0 0 0 22 26 2 0 0 0 0 22 59 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 31 1 0 0 0 0 28 34 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 66 1 0 0 0 0 30 33 2 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 35 2 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 3197279 > 1.4 > 1 63 11 99 64 85 68 98 21 104 7 82 35 57 45 65 67 90 2 100 24 97 71 88 73 41 84 33 53 87 55 14 95 38 39 80 54 49 105 103 96 42 83 89 101 15 77 25 4 79 94 59 52 34 48 47 40 58 3 13 44 37 62 28 69 18 9 61 12 46 86 102 56 93 32 17 43 66 26 23 8 92 76 5 91 50 70 78 60 16 81 19 27 6 75 22 72 51 20 74 31 30 29 10 36 > 48 1 -0.19 15 0.5 16 0.57 17 -0.14 18 0.44 19 0.57 2 -0.57 20 0.06 21 -0.15 22 -0.15 23 -0.14 25 -0.15 26 -0.15 27 -0.14 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.14 32 -0.15 33 -0.15 34 0.57 35 0.19 36 0.43 37 -0.15 38 -0.15 39 0.16 4 -0.57 40 -0.15 5 -0.73 52 0.37 58 0.15 59 0.15 6 -0.66 62 0.15 63 0.15 66 0.15 67 0.15 7 -0.55 71 0.15 72 0.15 73 0.37 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.62 9 0.3 > 15.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 acceptor 6 17 21 22 25 26 27 rings 6 23 29 30 32 33 35 rings 6 8 36 37 38 39 40 rings 6 9 10 11 12 13 14 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0030C95F00000001 > 101.789 > 50.748 > 10190108 129 18340773724163871835 10190206 1 18410004438861869765 10391435 84 18127971018151067208 10462385 53 18341063964045707682 10940486 97 18262525922100229796 11007060 377 18340772623940152480 11135609 187 18409728430745374587 12082328 90 18410856564520787460 12758862 11 18198902694437931280 15064981 113 18408890650578082284 15183329 4 17530962497774051060 15439362 3 17904484008894272265 1577012 14 18261108544174514712 19958102 18 18412265064469240700 20771845 165 18044384820324152964 21133665 82 18410015442927050966 22899556 105 18129360748682156871 23569914 2 16373517442957757221 24771750 20 18195806271830186039 249057 3 18187926252777999172 4017518 198 18412547648017701406 44802255 64 18335989696477269352 4516262 110 18265894658266390613 5265222 85 18410857663974185096 563151 97 18337104579750325381 9953998 17 8214147360524108909 > 778.38 22.32 7.43 1.67 66.37 10.46 0.06 -23.24 11.4 -5.17 0.68 -1.54 0.13 0.39 > 1651.194 > 432 > 2 5 10 $$$$