3248571 -OEChem-04242420173D 48 50 0 0 0 0 0 0 0999 V2000 1.9811 -4.6657 1.7441 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 1.1451 -0.9760 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 1.9009 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 0.8579 -2.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 2.0206 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 0.2571 -0.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7823 -1.1804 -1.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 1.6868 -1.5729 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 0.9647 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 -1.0109 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 0.0151 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -1.8967 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 1.0180 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9406 -2.0538 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 0.9842 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.8376 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 1.7375 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 2.5907 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 2.5407 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -0.4103 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 0.9603 3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -1.5541 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.4496 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -2.7797 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -1.6752 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 -2.8404 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 1.3654 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 1.8200 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.5596 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 -0.8178 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9469 -0.2615 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 0.5536 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -2.7888 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 -2.2356 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0349 -2.4054 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 -2.9282 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8639 -1.5302 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 0.3753 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 3.2239 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 3.1592 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 1.4054 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 -0.0646 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 1.1274 3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 1.1034 3.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 -1.5265 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 0.4427 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -3.6752 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -1.7000 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 M END > 3248571 > 0.8 > 1 114 43 118 74 126 91 119 92 42 72 35 57 13 103 58 9 88 78 37 63 95 67 30 106 94 70 112 111 97 17 115 69 86 120 48 108 122 65 76 14 85 66 7 82 98 73 38 5 71 109 62 113 15 101 59 44 105 104 96 12 99 87 123 6 36 80 34 90 75 116 84 22 110 4 41 68 28 56 117 100 102 79 2 32 83 125 40 11 55 3 16 53 49 93 25 60 121 54 64 45 124 19 52 39 50 89 27 10 29 21 51 8 23 77 20 81 47 33 18 107 61 46 31 24 26 > 34 1 -0.08 10 0.37 11 0.27 12 0.27 13 0.1 14 0.27 15 -0.15 16 0.08 17 0.2 18 -0.15 19 -0.15 2 1.45 20 -0.01 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 3 -0.36 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.42 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.84 7 -0.81 8 -0.76 9 0.37 > 6.2 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 6 13 15 16 17 18 19 rings 6 20 22 23 24 25 26 rings 6 6 7 9 10 11 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003191BB00000001 > 83.6139 > 50.766 > 11014199 57 17905034863966808074 11578080 2 18266436755652761116 11796584 16 18272650169233515637 12553582 1 17988914617674120967 12596599 1 18055916498191644338 12633257 1 17269470942295847962 12788726 201 17846788403415379577 12824470 246 18343580729192709833 13383661 66 17835273355240089998 13583140 156 18192460535077518689 13911987 19 17605014661438575676 14117953 113 17257361947872412943 14251757 17 17603584149534432947 14508693 111 16481578828382878879 14787075 74 17841708818662156996 14863182 85 18334845148254625874 150020 26 16412671030100020646 15664445 248 18337391655497142604 17134984 74 18190450752940088695 17138139 8 18125999618396232974 17492 54 17896330271596877940 17818456 19 18124315995843931733 19319366 153 18263916803718665774 20028762 73 18410851037325463446 20645477 70 17894916208974393284 20775530 9 18194947565859865007 21033648 29 14979958030270387249 21285901 2 17095511890490503183 21315764 371 18343016731325122128 21421861 104 18343298201769585889 23559900 14 17702107962866939716 238 59 17967817201376678192 25222932 49 17987223620293441823 2818148 4 17986407598214003374 345986 75 18131624578793488275 35225 105 16842789052546569803 404807 78 17317328650727410627 4409770 3 16250814642527204572 463206 1 18196929096582824871 56633871 153 17618499883495202083 70251023 43 17898568670448162714 > 518.3 9.6 4.51 2.08 9.74 4.64 1.19 4.84 -3.92 -3.84 1.61 0.26 -0.26 -3.25 > 1061.334 > 304.4 > 2 5 10 $$$$