43812272 -OEChem-04232405243D 59 61 0 1 0 0 0 0 0999 V2000 -2.9329 -2.7896 -1.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -3.8839 0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 3.1899 -1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 0.2744 0.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 0.0199 -0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 2.9711 0.2808 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 1.9168 2.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 3.8475 1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 3.1971 2.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 1.4568 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -0.8381 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 0.5840 0.0976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8045 1.1327 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -1.1624 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 -0.6136 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 1.7984 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -0.2901 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -1.1625 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 -1.1634 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 -1.0534 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 3.3279 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 -2.2612 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -2.2618 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -2.8108 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 2.7421 -1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8879 -2.2690 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6735 -2.1683 -3.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 -4.3853 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 2.6547 -1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 2.2720 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 1.8361 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 -0.6060 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 -1.7558 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 0.8427 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 2.0300 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 0.8985 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 -1.5430 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7632 -1.9711 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -0.8078 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2579 0.6417 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 -0.7033 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 -0.7610 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -0.5807 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 3.0068 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 4.4229 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -2.6381 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 1.6492 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 3.0741 -2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3586 -2.7683 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 -2.7844 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -2.7140 -3.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -2.2559 -3.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -1.1316 -3.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -5.2357 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 -3.6442 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5396 -4.7666 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1752 3.0345 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 1.5621 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 2.9713 -2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 26 2 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 43812272 > 1 > 9 58 49 53 57 17 50 45 24 35 37 40 48 52 31 59 54 25 44 43 51 29 36 46 55 41 38 20 30 42 18 7 56 16 34 26 13 8 21 23 39 2 27 12 32 33 22 28 14 19 15 10 4 1 6 47 5 11 3 > 34 1 -0.36 10 0.27 11 0.27 12 0.59 13 0.27 14 0.27 15 -0.14 16 0.01 17 0.41 18 -0.15 19 -0.15 2 -0.36 20 -0.29 21 0.26 22 0.08 23 -0.15 24 0.08 25 0.28 26 -0.3 27 0.28 28 0.28 29 0.28 3 -0.56 4 -0.81 41 0.15 42 0.15 43 0.15 46 0.15 49 0.15 5 -0.81 50 0.15 6 0.31 7 -0.34 8 -0.42 > 11.2 > 10 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 3 6 7 16 cation 5 6 7 8 9 16 rings 6 15 18 19 22 23 24 rings 6 4 5 10 11 13 14 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 029C85B000000009 > 81.0279 > 50.754 > 10254770 206 17036969227817405738 11045515 52 18192153908755724946 11578080 2 17201051924439856009 11809386 21 18335421228245415610 11991303 11 18114751412522163767 12160290 23 18268977713858931882 12342043 65 17537163923248079795 12643181 29 17910688562591511382 12788726 201 18270106912301021451 13540713 4 18341604950301248472 13690498 29 18270984392248789358 14114211 68 17463933966778884423 14251757 5 18408600340336567846 14856354 85 16230035651373642176 15806764 133 17391053108924890519 17980427 23 15122120636061529323 1813 80 17912949432273026574 19301676 85 17548706175699983550 21049683 271 17686634840877822692 23419403 2 16985998432130468537 2818148 4 17681568244600848189 3380486 145 17844236535273813108 394222 165 17468179060487296241 437795 70 18197473264997215207 4409770 3 18335426720980436409 44802255 64 17679033599378359478 497634 4 14636310103774145496 59025328 239 17410743149742369519 59755656 520 18124602985405383968 621550 5 17606403417359402999 70251023 43 17768230664132990087 > 549.31 10.18 5.77 2.27 23.75 0.37 -0.41 -7.19 -4.5 -8.98 1.03 -2.89 -0.1 2.56 > 1135.833 > 315.4 > 2 5 10 $$$$