60193658 -OEChem-04192403483D 68 72 0 1 0 0 0 0 0999 V2000 -2.7270 2.7459 2.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -2.5608 0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -3.4811 -1.7773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 4.4783 -0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -2.3329 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -0.6082 0.9697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 2.5855 0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 -1.0372 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -1.7733 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 -1.8511 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -1.3542 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 0.4990 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 0.8812 1.0318 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5428 1.3007 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 1.2979 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 -1.3292 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 -0.5307 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 2.6136 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -3.0763 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 1.3871 2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 -1.2814 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 -0.2702 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 1.0683 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -3.3706 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 -0.5602 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0855 0.4525 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 3.7015 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3995 -0.2972 -2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 2.1480 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 3.4446 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 -4.1982 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 -4.4741 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 5.7828 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 -2.5467 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -1.1529 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -1.2772 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 -2.6571 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -2.4304 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 -1.0312 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 1.3230 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 3.3951 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 0.4168 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 1.3000 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 0.8323 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7197 -1.3977 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 -2.2955 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 -1.2215 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 0.3201 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 0.0680 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -3.9104 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 -2.4214 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5889 -1.1578 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8593 0.3926 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1737 1.4638 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 0.5637 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2239 0.2809 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3610 -1.2518 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 4.6849 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 1.9627 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 3.0463 3.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 -5.1556 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -3.6819 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7487 -3.5398 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 -5.0726 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 -5.0255 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 5.8661 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 6.0850 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 6.4816 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 60 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 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 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 40 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 29 2 0 0 0 0 23 49 1 0 0 0 0 24 31 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 60193658 > 1 > 1 16 2 29 13 27 37 32 20 11 17 10 33 4 9 21 34 26 5 31 19 36 24 14 3 35 38 7 22 12 25 6 15 30 18 23 28 8 > 30 1 -0.68 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.57 17 0.06 18 -0.15 19 0.57 2 -0.57 20 0.28 23 -0.15 24 0.06 27 -0.15 29 -0.15 3 -0.57 30 0.08 33 0.28 4 -0.36 41 0.27 49 0.15 5 -0.51 58 0.15 59 0.15 6 -0.66 60 0.4 7 0.03 8 0.16 9 0.22 > 9.4 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 14 15 18 rings 6 15 18 23 27 29 30 rings 6 17 21 22 25 26 28 rings 6 6 8 11 12 13 14 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B7A00000001 > 75.4788 > 66.157 > 10369192 42 17899698161485806621 10411042 1 18265335002299515362 10675989 125 18337957908116890328 11135609 187 18122911090429391369 11135926 11 18339932635363330569 11477941 20 17695100741737322638 11488393 25 18409735087902517850 11578080 2 17530690921884392743 12293681 160 17769667712729528289 13009979 54 17988361443082115507 133893 2 18337406979660126296 13540713 4 17968666029244966115 13540713 5 18129959896534864169 13911987 19 17980490279989384569 140371 6 18412261718389375026 14068700 675 18058716997489553155 14508225 48 18265892450019664982 15021287 119 18196667202736076331 15198563 99 17978227158836878966 15439362 3 18336263551923040084 17686467 74 18198334075650561546 18365409 1 17269467644584748233 19319366 153 18128249197653634925 21033648 144 17898857013114736393 2132832 1 18200593588232804507 21344244 246 18410570691550033734 21927370 108 18194414281287716618 23559900 14 18408880733098142859 244849 19 17749404697135032195 24771293 8 18271244907832743386 25147074 1 18059587845247881585 3380486 145 17761790463334634458 376196 1 17899128592623609752 3882209 13 18264759970834523374 4066623 53 18042396950539948220 4280585 95 18194113019655018898 44802255 64 17612322153071611428 46194498 28 18335966628830161879 508180 173 17679298572916664909 5265222 85 17614291382106310957 57527293 21 17625265213212168066 5969126 39 18125430909372033446 > 640.7 12.72 6.79 1.74 11.76 4.3 -0.13 -8.25 6.27 -17.3 1.72 2.31 0.36 -1.43 > 1376.743 > 353.4 > 2 5 10 $$$$