10115 -OEChem-03292410123D 82 86 0 1 0 0 0 0 0999 V2000 0.7086 -0.5604 -0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7858 -0.5427 0.4899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4110 0.8203 0.1614 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5869 0.6920 -0.0987 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9393 0.8872 -0.1589 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1507 0.7385 0.2180 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5960 -0.3147 0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7524 -0.6517 -0.2153 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5793 -1.7611 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 2.0226 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 2.0250 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -1.8582 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -1.6555 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 -0.0095 0.6236 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6902 2.0279 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -1.8159 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 -0.7463 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 -0.7640 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 -0.4509 2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 1.8378 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 1.5355 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 1.0090 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 1.1060 1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 0.4236 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 1.7915 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -0.6218 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9899 -0.7611 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7564 -2.0535 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4159 -0.2045 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -2.1452 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 0.9095 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 0.5650 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -0.2754 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -0.7698 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -2.7053 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 -1.8595 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 2.0522 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 2.9563 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 2.2731 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.8533 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 -2.6963 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 -2.1180 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 -2.4855 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -1.7863 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 -0.3794 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 2.1728 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 2.9901 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 -2.7753 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -1.7717 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 0.0709 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -0.9122 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -1.6674 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 0.4951 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -0.5670 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -1.2521 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 1.7415 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 2.8367 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 1.9526 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 1.9010 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 1.6157 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 1.5048 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 0.0461 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 1.7424 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 1.6778 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 0.2332 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9658 0.4381 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6027 0.2602 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7628 2.0834 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 2.5391 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6345 -0.2692 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 -0.9586 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 0.1879 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5749 -1.5461 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8342 -2.0490 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 -2.9406 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 -2.1755 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 -0.5119 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0368 -0.6723 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5585 0.8750 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 -2.5587 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 -2.5926 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 -2.5207 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 25 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 25 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 M END > 10115 > 0.8 > 1 > 0 > 3.6 > 7 3 17 27 28 hydrophobe 3 26 29 30 hydrophobe 5 5 7 14 15 21 rings 6 1 2 3 4 10 11 rings 6 1 3 5 7 9 13 rings 6 2 4 6 8 12 16 rings 6 6 8 17 20 24 25 rings > 30 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 0000278300000001 > 163.5958 > 35.617 > 10 15 18261666078300672560 11045977 3 18411416232892074688 11315181 36 18202846560678225321 11488393 25 17273147786657932470 11578080 2 16914234455057660048 11963148 33 18410566310183355694 12011746 2 18334859394581875748 12166972 35 18409731789441903200 12236239 1 17917712421922967986 12403259 415 18410851075040821544 12516196 113 18341893000324107016 12616971 3 14979950397781414040 12788726 201 18339637828586522641 13224815 77 17917716803000567485 13402501 40 18409727356908377588 13533116 47 18202283611241508850 13782708 43 17489869328041940406 13811026 1 18410282627460656904 14251764 18 18261107487775381898 14341114 176 18410014359518573777 14856354 85 14779554491161850963 15082195 135 18188779486544150404 15183329 4 18408317774443438691 15196674 1 18410008836243534473 15788980 27 18186803577779600845 15849732 13 18272369776809856318 17349148 13 18131077038712998857 17980427 23 17632308873440463569 1813 80 16950000331569608948 18681886 176 18412537743505663384 19377110 9 13614245862760016182 200 152 18131912658733210369 20028762 73 18273211989495071574 20511986 3 18263346096942868635 21033648 29 17822281371126661429 21130935 74 18131070462865406803 21150785 3 14562535106421608443 21236236 1 18410572882046573489 21267235 1 18409454695231159555 21279426 13 18337387154085826084 21682296 61 17702675324443175782 22393880 68 18334566915851571005 23402539 116 18411975867236128173 23522609 53 18125754311455776760 23559900 14 18410006654658851488 23569943 247 17898850141721374050 3004659 81 18186236238749495612 335352 9 18408602556508096277 3383291 50 18113620140012875755 34797466 226 17632019748778585316 350125 39 18408322160106188372 3545911 37 18409167714174830266 3633792 109 18341043017933069429 404807 14 17263858987725073222 4073 2 18041282170746845002 4325135 7 18341891901102408799 5104073 3 18409165476502060161 5283173 99 18262512603005568693 59755656 215 18335983086823164126 59755656 520 16732983132841737139 6328613 192 17749399186955527436 6669772 16 17129276913580382752 7495541 125 17131546249428765979 77296 10 18412825815040931367 > 617.39 16.11 2.32 1.29 5.06 0.06 0.1 -2.46 -2.07 -0.31 -0.14 -0.6 0.04 0.46 > 1295.145 > 347.5 > 2 5 10 $$$$