70676310 -OEChem-04252405183D 62 65 0 1 0 0 0 0 0999 V2000 0.0931 0.9892 -1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 1.4763 1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 3.3063 0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -4.9059 2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 1.5660 -0.5334 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -1.1405 -0.4959 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.2118 1.7332 -0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -0.8450 -0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 -1.9449 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 -0.7278 0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 1.0066 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2117 2.1738 0.5018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3454 0.6820 -0.9385 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5855 1.9934 -0.7835 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2721 2.9089 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -0.7735 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 3.4277 2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 3.4682 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 -0.6389 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 -2.5934 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 0.2892 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 2.3972 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 0.4145 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -3.0445 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 -0.5275 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 -1.5581 -2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 -0.7612 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -4.5505 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 -1.9138 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7283 -1.9067 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 0.1627 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 2.2832 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 1.3421 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 2.9104 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -0.9674 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -1.3765 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 3.0095 3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 4.5176 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 3.1377 3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 3.1019 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 3.1571 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 4.5616 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 0.3702 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 -3.1325 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -2.9223 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 3.4714 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -2.5367 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 -2.7737 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 -0.0656 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 0.1085 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -1.4934 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 -1.0752 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 -1.7404 -3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 -2.5216 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -4.8610 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -5.0876 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 -2.8788 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3957 0.1781 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -5.8696 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 -2.4467 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6692 -2.5777 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7786 -1.6326 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 28 1 0 0 0 0 4 59 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 22 2 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 8 29 1 0 0 0 0 9 27 1 0 0 0 0 9 29 2 0 0 0 0 10 27 1 0 0 0 0 10 30 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 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 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 70676310 > 1 > 2 11 10 98 112 78 93 51 27 99 55 67 38 91 16 114 73 106 29 90 30 35 53 62 40 105 101 5 97 57 108 3 58 41 17 96 83 94 86 52 4 39 117 7 14 46 71 75 81 33 65 56 19 111 116 115 23 12 110 109 48 100 60 64 72 59 26 13 20 9 80 79 66 43 1 85 63 28 84 89 34 70 76 15 118 47 77 95 102 49 21 104 32 42 88 24 87 69 36 45 107 18 25 68 22 113 6 103 92 8 61 74 44 82 54 31 50 37 > 29 1 -0.56 10 -0.87 11 0.28 12 0.28 13 0.28 14 0.54 15 0.56 16 0.27 19 0.27 2 -0.56 20 0.27 21 0.11 22 0.04 23 0.23 27 0.41 28 0.28 29 0.47 3 -0.56 30 0.37 4 -0.68 46 0.15 5 0.05 57 0.15 58 0.4 59 0.4 6 -0.81 7 -0.57 8 -0.57 9 -0.62 > 9.2 > 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 3 15 17 18 hydrophobe 3 19 25 26 hydrophobe 3 5 7 22 cation 3 5 8 21 cation 3 8 9 29 cation 5 1 11 12 13 14 rings 5 2 3 11 12 15 rings 5 5 7 21 22 23 rings 6 8 9 21 23 27 29 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 04366F5600000002 > 73.1059 > 87.422 > 114674 6 18337670935433782803 11578080 2 17896301542128729332 12553582 1 18056478340106540620 12788726 201 17695069899070175300 13533116 47 18130792321542401433 13583140 156 18341037550123236541 13631057 29 18264779774733936582 14787075 74 18412269462995494948 14790565 3 17404301188462557493 14863182 85 18117558641965337989 14932702 115 17758999126077876236 14955137 171 17632304475646926244 15927050 60 17697875118896008028 17980427 23 10447348862132115146 1813 80 17531241820629223173 19319366 153 18260834804159935438 20642791 105 16823042721639828292 21033648 29 16127236772352428035 21421861 104 18338508737877486555 21703447 108 18270387387141013689 22182313 1 18261938731361699301 23559900 14 18410571807941357157 25222932 49 18341608196431653646 3421961 26 18343023323846810877 350125 39 18412834577465077837 463206 1 18191026707469049834 5104073 3 18129679607554332259 5265222 85 17693660725129348276 6823239 73 18413102862037930096 86090 222 18261679289034493363 9709674 26 18268427005068887933 > 564.02 10.97 5.44 1.61 14.4 2.49 0.34 5.49 -1.06 -5.12 3.87 -2.12 0.3 1.51 > 1192.172 > 316.8 > 2 5 10 $$$$