69135975 -OEChem-03292407343D 30 30 0 0 0 0 0 0 0999 V2000 2.3552 0.2219 0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 1.8259 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6533 0.0865 -0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 1.8579 -0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 -0.0821 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 0.9000 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -0.2109 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 0.6127 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 0.3979 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3092 0.1856 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 -1.5893 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -0.3715 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -2.3589 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -1.7501 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -0.3860 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 0.6603 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 -0.8199 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 -0.5898 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 1.6458 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0340 1.4475 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 1.4708 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 -0.5409 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3075 -0.3445 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1325 0.9067 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 -2.1058 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -2.3885 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -3.4331 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -1.1168 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -0.8487 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3515 0.7481 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 69135975 > 0.8 > 2 83 76 118 70 3 28 74 58 38 5 110 36 33 35 109 71 97 117 103 20 24 108 56 12 107 10 57 104 120 69 62 88 53 52 77 19 47 96 94 82 1 51 50 59 27 90 30 9 49 95 80 13 18 100 85 93 14 11 45 114 40 23 92 17 8 22 32 99 4 54 89 31 98 78 42 86 75 87 7 41 101 64 91 79 48 115 60 66 43 84 29 55 44 67 119 25 34 39 65 72 16 111 81 112 113 21 121 37 46 106 105 73 63 26 116 68 15 61 102 6 > 19 1 -0.36 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.34 16 0.66 2 -0.57 21 0.15 25 0.15 26 0.15 27 0.15 3 -0.65 30 0.5 4 -0.57 5 0.06 7 0.09 8 0.42 9 -0.15 > 6 > 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 16 anion 6 7 9 11 12 13 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041EEE6700000002 > 36.058 > 35.584 > 11796584 16 13470683750486961661 12815109 37 8862940576139758292 13533116 47 16805592617123110960 14528608 73 18412539912343016805 14911166 2 18202563986110453664 15501527 24 18273207608675077173 17834072 8 18412552003113623302 1813 80 12463298033138442400 187816 3 17775287161812622427 200 152 11240002243566524610 204376 136 18408323285150392483 20602899 9 16272211911422871183 20645477 56 18339078297991466856 20871999 31 18199743816073962454 21524375 3 18409446968785506122 21637258 2 14117508823167408725 22218785 32 18131071532739102766 22224240 67 13695591083221132992 22620623 9 16915927660089154447 23253445 4 12685098107183915326 23402539 116 18342452673011532567 23402655 69 18272363123699863949 23536379 177 15051736378198104579 23559900 14 18202284745503291016 26918003 58 11743835871825372700 293599 30 18409448093892662847 3071541 37 18338515240152549866 3472631 163 18189626097749357556 3545911 37 18260551121120699342 366044 4 18410572890161968907 3759504 43 18187083991968422675 4340502 62 16805324375352167227 474 4 17749115504022611348 474229 33 18410012143864335051 4990 188 17632579331451078039 5207 217 18334573573203945039 5486654 2 18412823591054649159 57003041 33 18335136475817728677 58051976 378 18413110541576449231 59755656 520 17749384884145245459 69474 34 12252190692108703774 81539 233 18188485779152147779 > 305.8 11.94 1.81 0.69 1.93 0.62 -0.01 -5.65 -2.82 -0.41 0.02 -0.12 0 -0.15 > 624.122 > 176.7 > 2 5 10 $$$$