44301524 -OEChem-05042415473D 60 63 0 1 0 0 0 0 0999 V2000 2.6590 -1.3190 -1.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 -1.0967 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 2.7951 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 -0.6646 -1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 1.7720 1.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -1.7449 0.3681 N 0 0 1 0 0 0 0 0 0 0 0 0 1.3785 1.2572 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -0.6840 -0.6606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7095 -1.5378 0.5272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6795 -0.4005 -0.5182 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3212 0.3140 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -2.4687 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -0.8683 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1740 -0.0102 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 -2.6992 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -2.0087 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -1.0437 1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 0.1744 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 0.5696 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 1.3938 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -2.2061 2.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 0.0839 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 2.5572 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 1.7613 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 0.4044 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 1.2536 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 2.4802 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 -1.0842 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 3.9853 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 -0.9656 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 -1.1254 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -2.1331 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 -0.8702 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 0.8785 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 1.0420 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 -3.2992 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -2.9389 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 -3.2173 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 -3.4645 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -1.6365 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -2.7534 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 -0.3820 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 -0.4978 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 -0.5801 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5274 -2.9582 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -1.8460 3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -2.6889 3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 3.5044 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 1.1233 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 1.2859 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 3.3790 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 -2.1104 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1469 -0.7895 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3870 -0.4646 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 4.7291 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 3.7789 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 4.3814 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9051 -1.8657 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3206 -0.1528 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0118 -1.1703 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 44 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 14 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 44301524 > 1 > 1 5 7 8 6 2 9 4 3 > 30 1 -0.68 10 0.14 12 0.27 13 0.48 14 0.33 15 0.27 18 -0.14 19 -0.12 2 -0.36 20 0.18 22 0.08 23 -0.15 24 0.71 25 -0.07 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.43 30 0.28 4 -0.36 44 0.4 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.81 7 -0.63 8 0.33 > 7.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 5 7 13 14 18 20 rings 6 18 20 22 23 26 27 rings 6 6 8 13 14 15 16 rings 6 6 8 9 10 11 12 rings > 30 > 4 > 0 > 1 > 0 > 0 > 1 > 2 > 02A3FCD400000001 > 95.1754 > 61.137 > 10366900 7 18409446998834446465 11045977 3 18186801409295863618 11089746 13 18411416198574566854 12166972 35 17560796649970074080 12236239 1 17846494841925833903 12403260 363 18339069385649289483 12645989 146 18272932726235899942 13140716 1 18262251000483535152 13402501 40 18408880771789550693 13583140 156 17895193345833805082 13941219 33 8286207162559822435 14178342 30 17967829248601863371 14466204 15 18339359661399183304 14790565 3 18408611362098518092 15183329 4 18410575068332496822 17844677 252 18411427241246669092 1813 80 12967128341413976411 21033648 29 18189608526921851264 21279426 13 18267871575888025838 21315763 129 18343580712102414252 23559900 14 18266167512900411485 23569943 247 17343239428695165166 2838139 119 18411134723481642733 335352 9 18409727370901335158 3380486 145 18120668082967246299 3633792 109 18261941973982529285 392239 28 18337971068402276065 4015057 19 18341044211591378657 460360 51 18266482944094013330 497634 4 16630535046286662557 5081480 168 17127654962172847636 508706 21 18334583407998863116 5104073 3 18333732451161582752 59755656 215 17968088699339883390 59755656 520 17531234081172216055 6328613 192 18260557753626579108 6371009 1 18410844460896693552 9981440 41 18408318895846758299 > 578.08 13.85 3.4 1.53 5.41 2.1 0.71 1.81 -2.93 -0.87 1.25 -2.53 -0.84 0.5 > 1242.058 > 317.8 > 2 5 10 $$$$