624746 -OEChem-05191316373D 53 56 0 1 0 0 0 0 0999 V2000 -2.4365 1.0967 -0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 0.2969 -2.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 -1.9620 2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 0.2528 2.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 -2.6120 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 0.6616 0.9042 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6865 -1.0589 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2528 -1.1563 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -0.3834 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 -2.7601 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 0.2803 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -0.1350 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -0.3242 -1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -0.2501 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 -1.7234 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 0.1065 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 2.0314 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 0.0859 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 -3.5534 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -3.0066 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -1.1727 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -2.4857 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 2.1680 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 3.1827 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 3.4237 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 4.4390 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 4.5585 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 0.7385 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 -0.9634 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 -1.0045 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -3.7538 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 -2.6563 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -0.9806 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 0.5736 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 0.7006 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 -0.8130 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 -4.5994 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 -3.3231 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 -3.4646 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -2.9122 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 -2.3838 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4942 -4.0475 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 -1.7350 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 -0.1843 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7813 -1.6863 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 -3.0756 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 -3.0114 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -2.4895 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 3.1073 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 3.5248 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 0.1893 -2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 5.3240 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 5.5366 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 51 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 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 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 624746 > 0.6 > 5 3 6 16 15 7 8 4 2 10 11 14 12 1 9 13 > 26 1 -0.16 10 0.06 11 -0.12 12 -0.06 13 0.14 14 0.06 15 0.49 16 -0.06 17 -0.14 18 0.49 2 -0.53 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.57 49 0.15 50 0.15 51 0.45 52 0.15 53 0.15 6 0.42 8 0.14 9 -0.12 > 2.6 > 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 5 19 20 hydrophobe 3 7 21 22 hydrophobe 6 1 6 9 12 17 23 rings 6 17 23 24 25 26 27 rings 6 5 8 9 10 12 15 rings 6 7 11 13 14 16 18 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 25 > 0009886A00000005 > 64.7138 > 50.794 > 107951 10 17176061949043476954 10930396 42 17548970518321331184 11370993 70 17762621690109704318 11477941 20 18122376646838364492 11578080 2 17918276484515720832 11582403 64 16115630336115280904 11640471 11 17533789204176215196 12156800 1 14896842544365198438 12160290 23 18114734915795743193 12553582 1 18336552727940039243 12788726 201 18261678086242878082 13009979 54 17750772407742367066 13149001 5 18192402334502639677 133893 2 17549853390984891067 13583140 156 17844509043192461138 13681431 1 17979080701433836545 13690498 29 18198087831963123414 13911987 19 17252055086498130324 14955137 171 18263100928095111211 15463212 79 17970916557468392496 15475509 8 18342738521009034703 15664445 248 18122050159987179723 16752209 62 18189610553777234081 16945 1 18336255752373323953 1813 80 18268151048798338931 19591789 44 18051692149243667513 20600515 1 17844836774259911817 20905425 154 18120643892883604089 21421861 104 17836659887173869923 22907989 373 18338815415574688276 23419403 2 17560788970209735826 23557571 272 18341041969887404208 23559900 14 18412257316701530216 24893989 43 16757113071286740349 35225 105 18118672240969657508 404807 78 17822566098622827861 46194498 28 17546128237538960383 463206 1 18265055914855713946 81228 2 18411420622237894865 > 532.17 6.28 5.43 1.64 5.19 5.46 0.28 -6.37 -1.87 -5.08 -0.54 0.8 -0.5 0.77 > 1163.59 > 287.1 > 2 5 10 $$$$