70639309 -OEChem-04262405313D 37 38 0 1 0 0 0 0 0999 V2000 2.2248 0.2707 2.4652 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -1.3162 0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -2.4238 -1.3368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 2.1674 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 1.0710 -2.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -1.8133 0.5397 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5467 -0.4036 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -2.1980 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 -2.8325 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 0.5688 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -0.0837 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 1.8611 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 1.2086 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 -0.5705 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 -1.5295 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 2.1811 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 0.8010 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -1.0480 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 1.6951 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -0.1539 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 1.2176 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 1.3306 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -1.8517 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 -3.2225 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -2.1496 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -3.8285 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -2.5617 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -2.9079 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 -0.8248 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 2.6182 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 1.4580 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 3.1875 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 -2.1142 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 2.7666 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 -0.5255 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1788 1.9136 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 2.5272 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 37 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 70639309 > 1 > 1 115 104 28 70 120 8 127 85 94 62 111 124 56 18 24 17 108 87 37 77 101 69 100 72 123 58 45 34 96 88 3 7 116 110 51 46 10 121 84 31 55 22 107 103 59 97 50 105 75 25 117 89 43 57 38 68 61 76 125 9 23 49 6 78 106 42 16 11 5 35 74 29 33 27 126 86 82 2 20 122 99 54 26 14 60 91 79 98 19 40 32 53 36 63 71 109 39 48 90 4 15 47 52 81 80 13 73 102 83 41 118 92 64 66 30 119 114 65 44 93 113 21 112 95 12 67 > 30 1 -0.19 10 0.19 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.63 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.63 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.65 5 -0.57 6 0.14 7 -0.14 8 0.28 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 hydrophobe 3 4 5 22 anion 6 14 17 18 19 20 21 rings 6 7 10 11 12 13 16 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0435DECD00000001 > 63.6687 > 35.579 > 10165383 225 18340498853897653264 10382601 240 17967810578964336600 10498660 4 18267860760390046085 12173636 292 18060411426670226551 12553582 1 18262233429878179677 12633257 1 18051702048884581857 128993 33 18272085028398321476 13140716 1 18337951195151156323 13224815 77 18187642522399859589 13583140 156 17023726932434036619 14178342 30 18126831918712438922 14223421 5 18187363190537996207 14341114 328 17241049923806268728 14386348 128 18413385440821092468 14840074 17 16662624417629208476 151778 21 18342465811163737267 15238133 3 17631177372552992408 18981168 100 18264749026661832406 20691752 17 17821730528759601503 21864079 5 18338797947889999240 23559900 14 18116995477453514275 2637199 183 18263379095609016734 350125 39 18335988562769037126 3797600 57 16880495940754162458 4409770 3 16526363719815374774 44154327 71 18409174311181293517 49207404 50 18334022691697208155 5104073 3 18336276648048524803 57091435 65 18335136484338974576 6442390 28 18266750253868018962 7808743 9 18123754420342984968 > 422 8.08 2.86 1.43 4.46 0.91 0.12 -1.78 1.82 -1.65 -0.26 -0.68 -0.28 -0.41 > 903.943 > 234.1 > 2 5 10 $$$$