70602995 -OEChem-05052420463D 61 62 0 1 0 0 0 0 0999 V2000 -1.7568 3.2247 1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 0.1295 0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 2.2490 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3212 -2.8461 -0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2404 2.4006 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 1.6144 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 1.9296 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 0.1430 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 2.0802 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0217 -0.6503 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.6790 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1445 -2.1385 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 1.8590 0.9705 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0231 -2.9661 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1620 -4.4210 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 1.4774 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 -0.3153 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -0.2429 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -0.8319 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -1.2036 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -0.6871 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 -1.2760 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -1.6661 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -0.7653 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 -1.2619 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1023 0.5729 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6752 -0.4202 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2060 1.4147 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4925 0.9181 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6912 2.3272 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 3.4617 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0883 2.0584 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6694 1.7022 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7296 0.8944 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 2.5260 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6700 0.0659 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2140 -0.3204 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4113 1.4616 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 3.1220 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5653 -0.5517 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0270 -0.2166 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 0.6383 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 2.2975 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5454 -2.2293 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1398 -2.5793 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 1.2581 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0219 -2.5165 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6055 -2.9243 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1850 -4.9136 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7971 -4.9624 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6148 -4.4992 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 3.2962 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 0.1582 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -0.8912 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -0.6259 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 -1.6768 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7418 -2.3000 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1178 0.9972 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6770 -0.8065 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0643 2.4569 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3519 1.5735 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 70602995 > 1.4 > 24 25 66 42 34 12 20 59 46 41 51 50 29 9 43 3 63 53 52 19 69 82 49 83 16 30 26 67 38 78 17 27 10 6 62 45 18 84 65 37 39 47 1 23 44 32 81 71 75 64 54 57 60 2 76 74 33 35 72 80 70 79 22 56 4 68 55 28 7 15 40 21 13 5 31 48 58 11 73 8 36 14 61 77 > 29 1 -0.68 13 0.34 16 0.66 17 0.08 18 -0.15 19 -0.15 2 -0.23 20 0.09 21 -0.15 22 -0.15 23 0.4 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.57 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 > 14 > 7 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 6 17 18 19 20 21 22 rings 6 24 25 26 27 28 29 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043550F300000018 > 61.472 > 35.529 > 10595046 47 17915176819999100808 10674148 151 12031779258942672804 117089 54 18335703897502505299 11828042 226 18200875210025413320 12373685 5 15791730789230480720 13165053 68 18189900992392727551 1361 4 18261670364541039467 14142895 15 18408886261269321740 14347424 109 11314323737221959630 14671636 106 18408604794988072775 150020 25 18410289181601966740 15142383 8 8286192864866791324 15301273 46 11095876069059647972 15461852 350 18259989253530665901 15538507 19 18342744057427490947 16067689 302 18272653484357820156 18335252 98 18342176656822392230 20157964 124 18340205177641184108 20554085 129 16443347534075931536 21049683 271 18344143696305661792 21150785 3 18200869587558995436 21196832 93 18334859433379376611 21403212 168 11241973668169049344 21585481 151 18337677512574676795 21591340 7 11819286546563893969 21792938 79 16916779751973448314 21796203 349 17203328953413865233 21867126 195 18270397330486923559 22149856 69 16271648858838217882 23424782 7 18410572894367109409 23522609 53 17202780197995211152 23729398 52 18127690637421690865 2747138 104 17917421013009006601 3525247 94 18187639164627666850 395649 100 17676210191231581659 4325135 7 17988637451003717212 437795 163 18334009484931567027 44280117 145 18260268539050404853 4461854 278 17275103955456526031 484989 97 18411701006577625249 54039377 194 18343581863580690183 54583773 228 18336270132193109908 6086070 43 14201691883045097501 636775 8 18412831274424146295 9980921 7 18187369874705289964 999808 66 18272087185299904095 > 573.33 33.19 3.76 1.17 25.68 1.98 -0.01 21.46 -3.23 11.06 0.45 0.52 -0.35 2.95 > 1171.914 > 329.5 > 2 5 10 $$$$