68723953 -OEChem-04192421163D 53 56 0 0 0 0 0 0 0999 V2000 5.9318 0.2211 1.8605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8389 0.5523 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 0.5189 -0.5995 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 -1.4827 0.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 0.4709 -1.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1864 2.0529 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 2.4467 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0952 0.5502 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 1.9862 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 0.0962 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 -0.1698 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 -0.2123 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 -1.5738 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 -2.1834 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 1.8880 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 2.3035 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -2.3163 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -3.5451 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 1.7487 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -3.6757 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -4.2904 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 2.4733 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 0.5107 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 1.9601 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -0.0025 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 0.7222 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4975 -1.0500 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8357 2.5913 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2306 2.3417 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 3.5335 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 1.9973 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5562 0.0225 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6636 0.2805 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 2.2157 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3961 2.5525 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 0.4959 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -0.9959 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.0241 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 2.2534 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 2.3683 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 1.9841 -2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 3.3989 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -1.8677 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -4.0500 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -4.2524 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -5.3511 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 3.4378 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -0.0611 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 2.5287 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -0.9688 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2096 -1.2943 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 -1.0158 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -1.8391 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 68723953 > 0.8 > 1 55 30 61 39 20 56 21 35 86 71 46 95 94 5 80 28 24 79 42 63 34 69 19 41 58 83 78 48 96 60 14 37 49 64 93 33 15 77 53 16 47 17 6 66 72 88 36 40 73 68 57 65 29 50 7 84 31 87 85 75 76 52 43 10 92 90 9 59 51 23 91 18 8 11 22 2 67 25 32 62 70 44 27 38 12 45 54 89 3 81 82 26 13 74 4 > 32 1 -0.36 10 0.37 11 0.72 12 0.41 14 0.31 15 0.37 16 0.14 17 -0.15 18 -0.15 19 -0.14 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.62 38 0.4 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 9 0.37 > 7.2 > 7 1 1 acceptor 1 5 donor 4 2 3 4 11 cation 6 13 14 17 18 20 21 rings 6 19 22 23 24 25 26 rings 6 2 6 7 8 9 10 rings 6 3 4 11 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0418A4F100000001 > 94.945 > 35.554 > 10042902 136 13335035952991026153 10074138 170 18120089739566193371 10692045 39 18342741771666099578 10764073 3 17458624463250035735 10928967 22 17096344264328114458 11582403 64 17846777408109256749 12107183 9 18335698347681715256 12422481 6 18114181917022726217 12633257 1 18340480154042407348 12717326 135 15721631275589528069 12788726 201 17542519669765610222 12925494 130 18411414003757212266 13692114 37 18342742961736680927 13726171 33 18048059607987220508 14178342 30 18049436247788793324 14251764 30 14851601068566557520 14466204 15 18410859837117425321 14739800 52 17773882991581814625 14951699 99 18198061585233769856 15420108 30 18339634560496659839 15842332 3 17536321675601771924 16110190 28 18261947540566034376 16728300 4 17677318425410356721 16994733 274 16056610828901499643 17818456 19 18263931114401405316 17913733 40 18269852960233996291 17974551 9 18191305098901451672 20554085 129 18059849541889618633 21033648 29 18343022228683190432 212916 134 18341897419655537477 21403212 168 18336255752542122401 229767 44 18335696139762725768 23559900 14 18057626406846370908 238918 7 18264198124044502756 2838139 119 16415477129802479409 3117164 225 18337104666003359056 4340502 62 18342752805827206709 445580 182 18338781421378103792 5104073 3 18264484164982717176 5385378 56 18267875982287185433 54039377 194 17023460842948130770 56633871 153 18260820484933681426 58807428 26 18408608071330610567 6371009 1 18338233886173135821 6371380 46 18342461413860797588 6679774 75 17968110698263230666 7064713 232 18339639044494640470 7097593 13 17973441289579438620 7226269 152 17988926677863751312 7237137 82 11095619848917886651 79837 15 18336835307039998971 > 529.85 14.1 4.4 1.5 0.33 4.82 0.16 -10.33 9.5 1.09 -0.59 -1.36 -0.55 -0.59 > 1141.7 > 289.3 > 2 5 10 $$$$