60258569 -OEChem-04252401193D 46 48 0 0 0 0 0 0 0999 V2000 3.1233 1.0935 1.5458 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 2.0914 1.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 0.7501 2.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 1.0865 -2.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 -0.3359 0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 0.7796 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 -0.2998 -0.8317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 1.6228 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 1.1746 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.5959 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 -1.3459 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 2.4925 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 2.4656 -1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 2.9141 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 1.1288 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -1.7239 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -1.9465 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -3.3032 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 0.3205 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -2.7026 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -2.9248 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 0.0403 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -4.3501 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 0.1357 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 -0.4098 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 0.2123 2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 -0.5618 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 0.4744 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 -0.2045 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7232 2.8486 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 2.8103 -2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 3.5907 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -1.2607 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 -1.6916 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 0.9176 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 -2.9866 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -3.3880 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 -3.8888 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -4.9024 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -5.0828 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 0.3139 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5546 -0.6390 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 -0.4250 2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 1.2578 2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -0.0661 3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8804 -0.9099 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 15 2 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 7 24 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 60258569 > 0.8 > 1 6 66 90 9 49 124 117 134 44 72 8 10 73 68 127 32 69 118 45 128 52 88 20 16 110 21 56 59 85 92 65 78 58 26 109 50 74 63 108 135 54 62 82 83 51 132 30 36 17 76 11 3 70 99 130 121 79 47 13 106 139 84 138 35 112 57 80 102 104 53 27 61 12 95 105 18 136 94 7 86 40 133 14 97 48 23 25 43 91 111 42 87 89 100 122 41 116 15 29 114 96 46 28 67 60 4 123 129 107 5 64 126 120 19 103 125 2 39 98 71 33 22 113 55 115 77 38 93 24 75 137 31 101 81 119 131 34 37 > 40 1 1.45 10 0.09 11 0.2 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 -0.14 19 0.12 2 -0.65 20 -0.15 21 -0.15 22 -0.14 23 0.14 24 0.16 25 -0.15 26 0.14 27 0.16 28 0.15 29 0.42 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 46 0.15 5 -0.76 6 -0.55 7 -0.62 8 -0.01 9 -0.15 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 11 16 17 18 20 21 rings 6 7 19 22 24 25 27 rings 6 8 9 10 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0397790900000001 > 76.9444 > 45.691 > 10064457 181 18129655434882219584 10076449 9 18271526378815576234 11421498 54 18201456769470371144 11595378 159 16774078458277716817 12035758 1 18199165366575236762 12128747 34 18055065463808425905 12156800 1 15291599427139269294 12363563 72 17603868862520663729 12422481 6 18265030562105760594 12596602 18 17489020565447786969 12778500 126 17631185099684318401 13402501 40 18187929438974008106 13464513 79 18409169883587118790 13533116 47 18131075918317384867 13583140 156 17703494520440141489 14251764 30 17272026254806676414 14863182 85 18412828018659607016 15324884 4 17829851458083346732 15403338 16 17488738970375516011 15635459 17 18188209801786193731 17138139 8 17554310803009292855 17492 54 17825420507647830166 17974551 9 17054415246700276528 19301679 30 18113911489962774785 19734167 9 17912899954460643570 1979834 28 18410292523323380155 20645477 70 17967816102118563205 20775530 9 17833564400489843655 21197605 99 17974016342772299211 21315764 371 17987513891515992395 23559900 14 18260271832863007133 25222932 49 16951976269723299755 35225 105 17552093108955611939 3737641 26 17840883875503304414 563151 74 17414116206440064088 6287921 2 18343028778503093983 6669772 16 17897744265331236596 6823239 73 17895205401791076641 9709674 26 17024034937930474993 > 526.95 9.56 4.11 2.38 15.45 3.36 0.71 0.52 3.36 -5.19 -2.49 -0.17 -0.74 0.99 > 1125.695 > 292.8 > 2 5 10 $$$$