102176 -OEChem-10101915303D 49 48 0 1 0 0 0 0 0999 V2000 2.4256 -1.0150 -0.9590 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -2.0688 -1.2334 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -3.1555 0.3699 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -2.4452 2.1483 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 -3.4767 0.3971 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 0.2845 0.3326 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 -0.8905 1.8432 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -0.0479 1.1890 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 -1.6201 1.5320 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -1.6904 0.0465 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.5813 -1.5414 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 0.5817 1.5359 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 1.7489 0.0138 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6661 0.8891 -1.8519 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 -0.2195 -0.2613 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 2.0725 1.1886 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7958 2.1724 -0.8346 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9594 3.2310 -0.3509 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -2.3284 -1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -0.0591 -1.6489 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 2.6367 0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 1.7302 -1.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -0.2684 -0.6454 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6465 -2.0632 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 -2.2808 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -0.8194 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 -1.2329 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -0.5961 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 0.6472 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 0.8680 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -1.1328 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 1.0324 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 2.0973 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8146 -1.5705 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 1.8155 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 3.4554 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 4.2997 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 -2.0150 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 -0.6223 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 1.6220 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 0.8561 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 -2.1348 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 -0.7155 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -2.2131 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4779 4.1048 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 2.8169 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1853 4.9308 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2524 3.6640 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9034 4.9394 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 1 20 2 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 33 1 0 0 0 0 17 33 1 0 0 0 0 18 33 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 35 2 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 32 35 1 0 0 0 0 32 40 1 0 0 0 0 32 41 1 0 0 0 0 34 42 1 0 0 0 0 34 43 1 0 0 0 0 34 44 1 0 0 0 0 36 37 1 0 0 0 0 36 45 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 37 48 1 0 0 0 0 37 49 1 0 0 0 0 M END > 102176 > 1.6 > 1 90 61 115 106 59 113 114 111 11 52 100 51 32 85 118 5 122 43 21 6 26 9 88 14 95 83 58 70 2 37 117 48 77 89 92 47 121 98 86 120 109 94 41 69 45 81 99 116 72 40 73 66 36 76 75 91 93 20 42 34 60 44 30 102 23 54 64 49 7 104 3 103 62 82 22 65 12 53 87 10 78 84 63 74 97 17 108 112 56 105 33 19 29 25 18 96 27 80 15 38 16 39 50 24 46 57 110 13 35 68 101 4 28 107 31 8 67 79 55 71 119 > 35 1 1.33 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.34 19 -0.65 2 -0.34 20 -0.65 21 -0.43 22 -0.57 23 -0.85 24 0.68 25 0.68 26 0.68 27 0.79 28 0.68 29 0.68 3 -0.34 30 0.68 31 0.36 32 0.42 33 1.02 35 0.66 36 0.28 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > 14 > 3 1 19 acceptor 1 20 acceptor 1 22 acceptor > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00018F2000000001 > 34.311 > 15.242 > 10319926 262 14346346836486865531 10675989 125 18412265000582580920 11059845 2 11892427086281996119 11135609 201 18409448128716560561 11621639 254 17626377183843231572 11720765 8 18055924187016820870 11796584 16 13757776097907385695 11961588 58 18341607157064943430 12403259 415 18335153011304947466 12422481 6 16588297272524110380 12633257 1 15357989978895993079 12788726 201 17487053363068173329 12895837 130 18198340860912405292 12988421 55 17749934683372334630 13540713 4 18266477558458764450 13911852 28 8790886272041647392 13911987 19 16773526576291279190 14251740 57 9583519820098020016 14420673 8 8790621315783561093 14429114 114 18338231570622124409 14739800 52 18115302267837143049 14790565 3 18409449163418978665 14950920 106 12540962002712559324 15803439 3 16701746068137684732 16990366 60 9222415987086741668 1813 80 12463568465665025226 18608769 82 18195810901931551579 19053607 189 18192996135649831020 193927 3 12031782582804442655 19438510 23 18337104665992790304 20715895 44 18413108355997336136 20775530 9 8902072740755412860 21033648 144 18113329804544409079 21033648 29 18113904900897418992 21033650 10 14260810381097055682 22122407 14 18264498278023991729 23522609 53 17416694549488095233 23559900 14 18272098167542667182 2747138 104 17824844444933069955 2748736 6 18409721898422396840 2838139 119 18337952294472444965 3472631 163 18411138021763468094 376196 1 18340770437986908194 4112364 45 18187915175919978720 44249763 50 17558260197442202192 44802255 64 17485657267401807004 474 4 17676780764551401895 474113 269 11747215810078638537 5104073 3 17822007618648634698 56633871 153 10665230366740948641 636775 72 17978787137032452032 636775 8 10954554702510162768 6712543 237 14418128530585257433 7288768 16 17968094265321937754 7808743 9 18336543914550687586 7970288 3 9871745793207276549 9981440 41 18190462851942011674 > 613.18 16.92 4.19 1.53 3.41 2.13 0.08 21.56 -2.04 4.45 1.01 0.53 -0.33 2.31 > 1275.885 > 349.6 > 2 5 10 $$$$