44715635 -OEChem-12061804023D 69 73 0 1 0 0 0 0 0999 V2000 0.1821 2.0287 -0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 2.5321 -0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 -3.4224 -0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -4.3309 0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 -3.2525 -0.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4645 0.6006 -1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 2.0626 1.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 0.4698 1.3070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4672 -0.9115 0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9853 -1.1428 0.2764 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8708 1.6590 0.6553 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6082 0.1035 -0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3459 1.3690 0.3961 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2533 0.9079 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 1.5073 -0.4887 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3178 0.5169 2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -2.0981 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 2.5312 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 1.0800 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 -2.3440 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 1.9285 0.4641 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8513 -1.4984 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 0.1987 -1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 -2.1941 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 -0.8370 -2.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 0.6718 2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 1.1860 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 1.4389 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -3.2607 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 2.7585 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 0.0532 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 1.4800 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 4.0084 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5538 -0.2643 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -5.5358 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -0.9012 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 2.5541 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 -0.0331 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 1.1908 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 0.7644 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 0.5084 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 -0.3202 3.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 1.4363 3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -2.3982 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -1.8326 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 3.4910 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 2.7243 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 2.7537 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.7441 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 -1.6119 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 -2.4516 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -2.3942 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 -2.9310 -2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -0.7238 -3.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9741 0.1667 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -0.0251 3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 1.5485 3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 2.2906 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 1.3067 -3.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 1.6877 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -0.4765 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3634 2.2408 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 4.8612 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 4.1873 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8068 3.8935 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 -1.0351 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -5.9094 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 -5.3650 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -6.2825 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 20 2 0 0 0 0 4 29 1 0 0 0 0 4 35 1 0 0 0 0 5 29 2 0 0 0 0 6 32 1 0 0 0 0 6 34 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 29 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 44715635 > 1 > 3 14 2 16 9 17 8 18 11 4 7 15 5 13 1 12 10 6 > 35 1 -0.56 10 0.06 11 0.28 12 0.14 13 0.28 14 -0.28 15 0.42 17 0.06 19 -0.28 2 -0.43 20 0.45 21 0.32 23 -0.28 24 0.2 25 -0.29 26 0.14 27 -0.18 28 0.14 29 0.66 3 -0.57 30 0.66 31 -0.15 32 -0.01 33 0.06 34 -0.01 35 0.28 4 -0.43 5 -0.57 54 0.15 6 -0.28 61 0.15 62 0.15 66 0.15 7 -0.57 8 0.14 > 7.2 > 10 1 1 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 8 11 14 15 rings 5 14 15 18 19 21 rings 5 6 27 31 32 34 rings 6 10 12 20 23 24 25 rings 6 8 9 10 11 12 13 rings > 35 > 6 > 2 > 0 > 0 > 0 > 1 > 3 > 02AA4E7300000003 > 106.2876 > 51.353 > 10675989 125 18265328422472823921 10930396 42 18191293885807861378 11421498 54 17132122333266279632 11582403 64 17677313030799765409 11796584 16 17632006456815017221 12156800 1 17554010579840652843 12160290 23 17685247201252638800 12597179 24 18270122439019181540 12788726 201 16988848272228828305 13383661 66 16554830526376446887 13692114 37 18054486261138814515 13911987 19 17903391146313415678 14068700 675 17984697819052348754 15324884 4 17897759584413853833 15664445 248 18126005966499937581 17138139 8 17701514420357230599 19319366 153 18341036472471917695 20587220 17 12693732468496692191 20764821 26 18337659919676631319 20775438 99 18341608239676842759 20775530 9 17180541278132651443 22149856 69 18116173125267860553 22182313 1 18042427822991822305 23419403 2 17125412083122306396 23559900 14 17976808801795795401 238 59 18116736044090360503 3493558 16 16526646856611944925 4066623 53 17257647249855408023 4340502 62 18412542145494213933 4409770 3 17907295807854699130 44280117 145 16537080607717418542 463206 1 17760378695106225811 469060 322 17112351869154197370 57527585 21 16627187114963930184 59444896 2 17983257617823533138 6086070 43 13334737976886821315 6669772 16 18412543219589108526 70251023 43 18120657925105457153 > 679.2 9.16 5.16 2.28 11.99 6.27 -0.12 -8.24 -2.95 -4.77 0.3 -0.23 0.03 -0.01 > 1476.256 > 370 > 2 5 10 $$$$