70700165 -OEChem-04182419523D 66 71 0 1 0 0 0 0 0999 V2000 -7.4960 -0.5999 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5517 2.3466 -0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 -3.3058 0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 0.8712 0.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9729 1.4368 -1.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 0.7717 -1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -1.5875 0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.1007 0.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 0.7595 -0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -0.2320 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -2.3831 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -1.3249 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.2357 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 1.2567 -0.1691 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0818 -0.0623 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 -1.0743 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 0.6818 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0858 -2.1072 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -1.4223 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3577 1.7969 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5883 -1.5428 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -0.2358 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2180 0.7143 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 1.0115 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -2.7747 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8166 -0.4103 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8558 -0.3132 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0509 -0.4792 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8761 0.8448 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0698 0.6822 -1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -0.2694 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4665 2.8245 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 2.1728 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 0.9120 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.2260 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 0.7984 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 2.1325 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 -3.0428 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -2.9628 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6814 0.9862 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 2.2801 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6629 -2.4553 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9625 -1.7699 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 -3.5259 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -2.7918 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4517 -1.2965 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4797 0.4634 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 -1.2529 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4216 -0.1871 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7540 -0.4705 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 -1.4273 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4097 1.8024 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1650 0.8506 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4839 0.5714 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6092 1.6344 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 -1.1989 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2066 3.6760 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6631 3.2331 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4121 2.3948 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3138 2.9127 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 3.1429 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -3.2852 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -4.2219 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -2.5530 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 3.0611 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 61 1 0 0 0 0 3 18 2 0 0 0 0 4 34 1 0 0 0 0 4 36 1 0 0 0 0 5 23 2 0 0 0 0 6 36 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 15 2 0 0 0 0 8 24 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 40 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 32 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 31 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 34 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 37 2 0 0 0 0 33 62 1 0 0 0 0 34 37 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 70700165 > 1 > 1 14 24 23 5 8 22 25 12 20 13 21 26 6 11 3 9 19 15 16 4 7 18 2 10 17 > 35 1 -0.43 10 0.08 11 0.44 12 -0.14 13 -0.14 14 0.48 15 0.34 16 -0.12 17 -0.15 18 0.62 19 -0.14 2 -0.68 21 0.42 23 0.66 24 0.31 25 0.14 29 0.3 3 -0.57 30 0.3 31 -0.15 33 -0.15 34 0.08 36 0.78 37 -0.15 4 -0.23 40 0.15 5 -0.57 57 0.15 6 -0.57 61 0.4 62 0.15 66 0.15 7 -0.47 8 -0.62 9 -0.66 > 7 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 35 hydrophobe 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 7 10 11 12 15 rings 6 1 13 14 16 21 23 rings 6 22 24 31 33 34 37 rings 6 7 10 13 16 17 18 rings 6 8 12 15 19 22 24 rings 6 9 26 27 28 29 30 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0436CC8500000001 > 101.8246 > 71.299 > 10 15 17967251984498273745 10299344 5 17894628167356592936 106641 1 10663818573305913180 10669705 176 18410293622597832478 10670039 82 18272369755040348201 10674148 151 18261106405570464704 10906281 52 18114473322059043931 11135926 11 18410290294166970159 11211813 128 8142087563795699192 11410812 94 13973410081059510817 11578080 2 17169527654487138743 12089408 11 18113054957229645848 12120059 9 17489866038846351230 12539745 222 16805902791894259233 12539747 91 16702015362719077488 13383668 251 7853277684585907422 13811026 1 18130791166196094756 14117953 113 18408319986726493732 14150022 121 12035716605233663199 14294032 229 18114461150291259988 14856354 85 18041281071124518543 15064981 113 16987426518180059077 15065858 18 17846497042167641258 15183329 4 18409165523725873560 15198563 99 17489039175726724224 15289351 153 18343012281754788816 15444296 9 18040998410842024782 1577012 14 17822289111390419050 16087824 20 18336826386667738325 19611394 137 17678189393818360691 19841028 212 18335135338322140282 21033648 144 18334850577594331223 21792961 116 18201723954773947971 22311459 1 18410573968352013944 23559900 14 18343297102442574553 23576562 1 17970356038419040652 24771293 8 18335140852257755653 249057 3 18410855486325701236 3004659 81 18261114119548011948 3092352 35 16950280728377861034 3103668 31 18261106319382085764 335352 9 18410008849455419076 4017518 198 17846500344117363046 4073 2 17968376869817077195 5104073 3 18334012758229267203 59682541 35 8718825388617823220 59755656 215 18412825776533639381 6126387 218 16343987987665907152 6138700 20 18411703210207272602 6371380 46 18341047510500308448 9831232 110 18201165425518196230 99344 41 18408885149094552126 > 711.28 29.1 2.93 1.11 32.59 1.37 0.24 -9.78 5.76 -3.97 -0.3 0.8 -0.3 -0.02 > 1579.613 > 376.6 > 2 5 10 $$$$