46395246 -OEChem-04242413153D 57 60 0 0 0 0 0 0 0999 V2000 -2.3671 1.9746 -0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -1.7623 1.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 2.3949 -0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 1.3388 -0.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 -1.3016 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.8157 -0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 2.7034 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5088 0.2646 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7434 3.2762 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 1.1119 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 -1.0301 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 -0.3354 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -0.6702 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8822 0.4581 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9261 -2.1093 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8307 3.3444 1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 -0.3281 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -1.3281 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7645 -0.6236 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2870 -1.9081 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -1.3023 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -0.6442 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -1.6443 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -1.6325 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -2.1696 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -0.9572 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9373 -0.2083 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4155 -0.5797 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 0.9179 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 0.5466 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4105 1.2954 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8471 2.7238 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 3.3420 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 2.7368 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 4.2913 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6367 2.7068 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3098 1.4346 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5618 -3.1191 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 3.8514 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 3.9055 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 2.3465 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 0.1857 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 -1.5983 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8240 -0.4611 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9708 -2.7514 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 -0.3319 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 -2.1606 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 -2.8129 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -2.7678 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -1.7523 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 -0.4927 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 -1.1536 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 1.4975 -2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 0.7834 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1143 2.9723 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5386 1.9367 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 3.6239 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 24 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 50 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 46395246 > 1 > 1 8 22 21 4 17 5 23 14 15 18 7 11 6 19 13 20 10 9 12 2 3 16 > 43 1 -0.57 10 0.63 11 0.18 12 0.36 13 0.09 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.54 25 0.44 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 37 0.15 38 0.15 4 -0.48 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 7 0.3 8 0.12 > 8 > 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 13 17 18 21 22 23 rings 6 26 27 28 29 30 31 rings 6 4 5 8 10 11 12 rings 6 8 11 14 15 19 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C3EF6E00000001 > 99.1706 > 50.777 > 10454371 7 18342462500197639193 10595046 47 18335983077758703083 11007060 377 17822016372192591971 11135609 187 17458054942482377099 11315181 36 18410855456999122591 11331351 85 11240001161098662835 11524674 6 12324243875304831209 11719270 70 11819273343670253096 12082328 90 18201438043470489103 12236239 1 17822569396767131819 12373685 5 13045941335399285001 12440610 7 18261690220270281750 12821665 9 18410013230496004305 14118638 360 18411698768689017923 14394314 77 18336833000484987508 14849402 71 18333733537097926013 14856354 85 15913046560649807231 15183329 4 18113345214939879596 1577012 14 18335424521667140820 16096371 109 15647051543732383656 16994733 274 18408321077811444368 17686467 74 18261672675274940919 19301679 30 12108325042808949842 20105231 36 14333133004555077511 21130935 74 18187928339900633282 21150785 3 17989488537074534798 21585481 151 8574717901661441500 21779490 94 17559939073845652312 21792934 111 16226035674873743870 21795232 338 18412553133175695907 23559900 14 18408598189285920219 24771293 8 18113903754056989508 3146122 72 15481815957590621472 3418910 222 18413112775123831121 34797466 226 17917719011210019462 397830 11 12541281994607691078 4073 2 18260552216406763539 4173938 188 16805613607635757921 445580 167 18410006650279365039 44880568 143 18200883863597731828 5265222 85 18201718478949680279 5372103 7 17416395684473867360 5937810 71 18202291277046664713 6371009 1 17530689813845985180 70634741 139 18334293163642751031 > 625.99 27.7 3.25 1.31 28.38 2.79 0.24 12.68 -4.48 -1.98 0.95 1.07 0.11 -1.19 > 1360.054 > 340.1 > 2 5 10 $$$$