9848024 -OEChem-03282405213D 74 77 0 1 0 0 0 0 0999 V2000 -3.0598 -1.0599 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 1.0877 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -2.1309 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8511 1.4208 1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6745 -0.2215 1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3906 2.3398 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5860 -0.4302 2.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4337 3.6063 -0.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -0.6371 -0.0265 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5327 -1.6655 -0.7316 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8522 -1.8920 -0.0117 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8820 -0.6250 -0.7975 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7347 -1.0947 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -1.3990 -2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 -1.6484 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -1.9715 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.7964 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 -1.3685 -2.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 -0.3755 -2.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.0177 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 -3.3668 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 0.2828 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 -0.2142 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 0.6178 -3.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 -0.2962 -0.0759 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3858 0.6581 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4126 -0.7848 0.6891 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6353 0.0824 0.3885 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0329 1.9126 -0.2623 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3042 1.5693 0.5178 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0098 1.7239 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 0.4556 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 2.2805 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6171 3.3652 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -2.6290 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 -1.6541 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -1.6636 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -0.2151 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -2.1832 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -0.4514 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 -0.6076 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 -2.2545 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -3.0259 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -1.8565 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 1.5093 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 0.8687 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 1.1611 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -2.3635 -2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -1.1363 -4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 0.0207 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -1.3840 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 -3.5966 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -4.0639 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 -3.5872 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 1.3337 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 0.2726 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -1.2438 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 -0.2441 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 1.3619 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 0.7172 -4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 -0.4566 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2109 -0.8045 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0407 -0.1427 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 1.7528 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 1.8296 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8374 2.1337 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9982 2.2450 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7157 3.3029 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8577 -2.1360 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 4.0581 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 3.5598 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -0.0480 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4960 2.1263 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1847 4.5340 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 27 1 0 0 0 0 3 69 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 28 1 0 0 0 0 5 72 1 0 0 0 0 6 30 1 0 0 0 0 6 73 1 0 0 0 0 7 32 2 0 0 0 0 8 34 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > 9848024 > 1 > 1 146 71 130 12 99 138 58 139 41 129 105 48 45 117 128 137 141 79 49 123 120 55 121 53 25 140 142 102 112 57 95 15 30 89 73 134 16 70 147 13 47 72 101 31 122 23 92 103 62 118 2 46 93 144 86 29 66 145 108 27 24 143 69 80 81 43 63 83 68 84 114 40 36 60 133 82 127 3 74 56 54 136 119 22 44 77 124 116 110 28 5 135 78 132 85 115 96 19 52 59 87 18 109 125 9 88 42 8 100 10 75 90 107 64 26 91 111 7 131 17 34 98 51 4 113 33 21 106 61 38 39 20 94 14 50 126 104 76 37 32 67 35 65 97 6 11 > 31 1 -0.56 12 0.14 18 0.14 19 -0.28 2 -0.56 20 0.28 23 0.14 24 -0.3 25 0.56 26 -0.12 27 0.28 28 0.28 29 0.28 3 -0.68 30 0.28 31 -0.29 32 0.71 33 0.42 34 0.28 4 -0.43 5 -0.68 59 0.15 6 -0.68 60 0.15 66 0.15 69 0.4 7 -0.57 72 0.4 73 0.4 74 0.4 8 -0.68 > 10 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 5 4 26 31 32 33 rings 6 2 25 27 28 29 30 rings 6 9 10 11 13 15 16 rings 6 9 10 12 14 18 19 rings > 34 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 009644D800000001 > 100.0517 > 76.202 > 10 15 18410293627161805624 10369192 42 17989205954085737861 11297750 10 16411521297361863326 11720765 8 17193770619075413047 12838862 33 18261383418034469765 13257819 101 18060135431950239324 13726171 33 18198348360379199761 13911987 19 16200157616336284822 14340393 91 10447934970586672114 14739800 52 18334571300839009817 14767858 380 14908186352369040090 14849402 71 18041561446162437440 14931854 50 14979963553371573846 15021287 119 15719389572542471278 15183329 4 14045743711912068547 15238133 3 18188219779263838854 15705408 1 14761862228844749980 15840311 113 18260827038710695298 16994733 274 18130784568514522170 17686467 74 18270113660612450363 21033648 29 18340498806510692567 21424621 283 18408323289614119618 21521239 73 12391513105510822042 21756936 100 18411131468107916063 22122407 14 18264776644030059120 23559900 14 15195279898170528914 23576562 1 14979376478998522537 249057 25 17604154838618072959 2838139 119 18272080647684848820 3103668 31 15480961657322550078 3178227 256 14996284725760386162 44249763 50 18131915979297059087 504843 32 17203041997394423254 513202 73 14779539093535277238 54039377 194 11383827212856300781 58902169 19 13110966453008058472 6058803 2 16157394448047157094 999808 66 13406786732003210944 > 652.75 21.73 3.09 2.16 4.82 1.4 -1.1 17.66 9.46 -3.68 -0.11 3.4 -0.8 1.36 > 1363.798 > 366.4 > 2 5 10 $$$$