7601 -OEChem-09042106363D 34 35 0 0 0 0 0 0 0999 V2000 -0.5353 -0.9506 -0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 -1.4591 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -1.9022 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 -0.5621 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 -1.8830 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 0.1798 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 0.3346 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2137 -0.2751 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 0.3575 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -0.8394 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 1.2747 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -0.4608 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 0.9633 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 1.5959 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 1.8988 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 1.4195 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -0.3160 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 0.6242 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -2.1913 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 -2.6694 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -2.8830 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -1.5944 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 1.1430 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.1251 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 -0.9964 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 0.1322 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 1.8991 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -1.1985 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4542 1.1994 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 2.3246 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2004 2.8631 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 2.1510 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 -0.9356 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 0.7367 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 14 2 0 0 0 0 9 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 7601 > 0.8 > 1 80 67 97 73 102 7 6 5 125 26 63 116 110 25 84 118 89 53 113 14 43 48 20 86 58 87 100 24 65 76 49 56 44 114 13 39 94 35 30 33 19 95 23 40 117 16 122 34 12 10 4 111 75 126 115 71 112 15 74 106 93 8 68 46 45 17 120 28 82 27 42 79 78 60 59 38 98 105 31 92 52 107 103 37 51 121 55 62 108 69 3 91 21 99 81 36 29 101 66 119 57 61 22 64 18 2 85 72 54 9 123 77 50 124 96 47 90 41 11 83 32 104 88 70 109 > 28 1 -0.43 10 0.66 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.14 5 0.28 6 0.2 7 -0.14 8 -0.15 9 -0.15 > 6 > 3 1 2 acceptor 6 4 8 9 13 14 15 rings 6 7 11 12 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001DB100000001 > 39.1621 > 15.223 > 11046707 91 9871750191485285631 11089746 13 18201430381385761702 11405975 8 18341330076245997490 11595378 159 17168133503913202436 12596602 18 15719399455193666645 12633257 1 15864365644295452337 13103583 49 14996289080867969069 13544653 18 10881399828855081031 13675066 3 18335145327423682594 14123255 352 18412542102654953445 1420 369 8718819903812801513 14251758 9 18188199906503342586 14251764 38 18196368336867688584 14341114 328 16298394539218491517 15183329 4 18202004283527081854 15209294 21 18259981578566655943 15239154 128 18407758140252164578 17844677 252 18337678645258437250 18186145 218 18341896311564433586 193927 3 10087633840743064789 200 152 15626510492549538346 20281389 69 18408321098996169056 20645477 56 18411986866626507967 20645477 70 17346329197817539342 21033648 29 18130498734298889688 21279426 13 18339644421851789062 23198884 109 17060621079954454629 23402539 116 16845576409143903008 23402655 69 17847061099505252380 23559900 14 18131636682143079862 27216 239 18261115167182246873 2916195 48 18342453781123715728 5104073 3 18260828172307917915 5352402 22 13695861498308741152 59682541 35 18336560357046565241 633830 44 18336542819867056462 7062679 117 10159701308847418218 7226269 152 18411979161502794936 79837 15 17968662751494232322 90127 26 18335989769681156258 > 358.69 13.81 1.87 1.13 5.71 0.1 0.01 -5.99 -0.92 -1.54 -0.19 -0.33 -0.16 0.85 > 755.514 > 200.2 > 2 5 10 $$$$