60193437 -OEChem-04242412093D 63 64 0 1 0 0 0 0 0999 V2000 -3.1927 -3.0317 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 0.9154 -0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 3.2861 0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -2.0449 -1.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 -1.1713 0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 1.1487 -0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -1.8201 0.8125 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 1.1044 0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -1.1966 0.7687 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3978 -2.0419 -0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1939 -0.2173 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.4723 -1.3210 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2225 -2.7407 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 -2.0842 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 1.9751 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 2.4554 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 2.1407 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -1.4452 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.2442 2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 -0.1548 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 1.0399 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -3.4270 -2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 1.7634 1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 -0.1473 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 2.2553 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 1.0734 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 2.2688 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 0.0200 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1924 0.4966 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1832 -0.6482 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 -0.6012 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 -1.3664 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3809 -0.5811 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 -0.1425 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 0.5389 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -3.2116 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 -3.5562 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 -2.7811 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7624 -1.4749 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 -2.6654 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 2.8587 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 2.2322 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 3.4409 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 2.0855 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 2.5882 -3.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -0.4063 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 -0.8838 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -2.0085 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -4.1374 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 -3.9291 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.5691 -2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 0.8929 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 1.5751 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8420 2.5938 2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 -1.1088 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 3.2057 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 3.2260 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 2.0348 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2892 1.1507 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 1.0899 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9889 -1.2508 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2055 -0.2628 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1201 -1.3090 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 28 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 8 58 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 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 16 45 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 60193437 > 0.8 > 1 7 18 12 8 19 4 2 16 6 5 10 13 11 14 17 15 3 9 > 30 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 0.28 17 0.57 18 0.54 19 0.3 2 -0.36 20 0.09 21 0.08 22 0.28 23 0.06 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 0.57 29 0.06 3 -0.57 4 -0.57 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.37 6 -0.66 7 -0.66 8 -0.55 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 donor 6 20 21 24 25 26 27 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 03967A9D00000001 > 101.631 > 40.599 > 10165383 225 17989214729099790155 11007060 377 17967813894700805376 12104220 1 18272653399165531928 12156800 1 14937827094457788317 12293681 4 17917717885280137824 12422481 6 18265635293369201059 13140716 1 18335989743711483329 13583140 156 16370718206243315925 14068700 675 16914530237219936103 14251751 93 18409163333371374883 14466204 15 18411139134750575098 14713325 29 18343018938648564471 14866123 147 18408322194281531490 15021287 119 17022624182934053324 15183329 4 18186514411302544346 20775438 99 15894153952523761775 21033648 29 17774990311649467234 21236236 1 18408602586968291486 21279426 13 18262798450612343174 21304303 282 16915403012252743291 21756936 100 18059574642413366409 21987440 362 17831585271223068668 22182313 1 18272384040138192814 23522609 53 18043839596349882092 23559900 14 18412818102287268880 238 59 17757805876973507165 350125 39 18335707181912647053 469060 322 17022906791744907543 5104073 3 18337665413013338304 59755656 520 18411982425572197688 7226269 152 18341048536966363224 > 573.1 13.89 3.79 1.6 30.91 0.74 0.07 -1.23 -2.74 -5.25 0.84 -2.58 0.24 -0.41 > 1169.925 > 328.9 > 2 5 10 $$$$