441298 -OEChem-05042420503D 91 92 0 1 0 0 0 0 0999 V2000 2.0053 -2.5780 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 1.8124 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 -0.3156 -2.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 -3.2477 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 -0.9221 0.6220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0949 -1.3789 -0.7373 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0917 0.3902 1.1727 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0844 -0.2027 -0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4501 0.2757 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -1.5104 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -0.6417 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -2.0588 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -0.3264 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 0.8595 2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 0.7756 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -2.7072 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -0.4721 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 0.7255 -2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -0.2784 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -3.3374 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 1.6969 -3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 2.1293 2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -1.3421 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 0.0077 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -3.4609 -3.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -4.6988 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 3.3905 2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -1.3305 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 2.8062 -2.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 -0.8729 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 3.6503 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 4.6304 3.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 4.1309 -2.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9714 -0.3531 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9988 -2.2340 3.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 -0.5202 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 -2.3423 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 5.1978 -2.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 4.6534 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 1.1981 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 1.2436 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -0.3959 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 0.1941 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -1.4817 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -1.7081 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 -2.8093 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -2.5850 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 0.9934 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.1320 3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 0.4861 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -0.9597 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 -0.9015 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 0.7642 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 -2.6983 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 1.1728 -4.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 2.0347 -3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 2.0069 3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -2.1098 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 2.5054 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 1.0528 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -3.9153 -4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -2.4841 -3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 -4.0810 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -5.4233 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -5.0906 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -4.6750 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 2.4930 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 3.9646 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 4.4537 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 2.7931 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 4.3881 3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 5.2250 3.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 5.2430 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0356 0.0626 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -0.8509 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8795 0.4722 2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 -2.8532 3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -1.6433 4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1408 -2.9046 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2626 -1.0292 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0138 0.5566 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 -0.8188 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 -2.5957 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 -2.9044 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7353 -2.7019 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.8510 -3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 4.7668 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 5.8054 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 4.8431 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 5.6028 -3.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 3.9995 -4.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 59 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 19 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 22 57 1 0 0 0 0 23 28 2 0 0 0 0 23 58 1 0 0 0 0 24 30 2 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 33 2 0 0 0 0 29 67 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 M END > 441298 > 1.2 > 8 5 10 12 1 6 11 2 4 13 9 3 7 > 37 1 -0.57 10 0.45 13 0.49 14 0.14 15 -0.06 16 0.45 17 0.14 18 -0.12 19 0.14 2 -0.53 20 0.06 21 0.28 22 -0.29 23 -0.29 24 -0.29 27 -0.28 28 -0.28 29 -0.29 3 -0.57 30 -0.28 31 0.14 32 0.14 33 -0.28 34 0.14 35 0.14 36 0.14 37 0.14 38 0.14 39 0.14 4 -0.57 57 0.15 58 0.15 59 0.45 6 0.18 60 0.15 67 0.15 8 0.2 > 11.6 > 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 20 25 26 hydrophobe 3 27 31 32 hydrophobe 3 28 34 35 hydrophobe 3 30 36 37 hydrophobe 3 33 38 39 hydrophobe 6 5 6 7 8 9 10 rings 6 6 8 10 13 15 18 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0006BBD200000008 > 140.4091 > 57.213 > 10985338 15 17052490410674043731 11578080 2 17548372305872655948 12058002 1 17903681498333327899 12608794 3 17344596371280352970 12741549 16 18260260854910962945 14713325 29 17534603937901925930 15219462 58 17412750510034890044 15815584 197 17346607335593851705 22121540 332 17974255804236163977 23419403 2 17621881985203663702 3380486 77 17823439161191778187 3493558 16 17898031241718077393 394222 165 17757868827459714379 57527358 35 16813230108452702073 > 779.12 8.05 6.47 4.81 3.56 6.28 1.35 -6.49 -10.26 1 4.73 -1 3.12 -1.1 > 1603.617 > 445.2 > 2 5 10 $$$$