@MOLECULE otenabant 57 61 0 0 0 SMALL GASTEIGER @ATOM 1 CL 1.8973 2.8520 2.0241 Cl 1 UNL111111 0.0257 2 CL 7.3744 -1.9467 -0.8046 Cl 1 UNL111111 -0.0821 3 O -6.3543 0.4291 1.4463 O.2 1 UNL111111 -0.5572 4 N -2.7683 -0.5569 1.5435 N.pl3 1 UNL111111 -0.3334 5 N -5.2621 -0.2145 -1.8506 N.3 1 UNL111111 -0.5935 6 N -6.6020 1.7167 -0.3777 N.am 1 UNL111111 -0.6699 7 N -1.5325 -2.5356 1.4445 N.2 1 UNL111111 -0.5759 8 N 1.7703 -0.5088 0.1705 N.pl3 1 UNL111111 -0.3074 9 N -0.1123 0.7633 0.3400 N.2 1 UNL111111 -0.3165 10 N 0.8160 -2.6782 0.8989 N.2 1 UNL111111 -0.5108 11 C -4.8907 -0.0991 -0.4216 C.3 1 UNL111111 0.1375 12 C -4.6821 -1.4677 0.2656 C.3 1 UNL111111 -0.3463 13 C -3.6074 0.7660 -0.3544 C.3 1 UNL111111 -0.3232 14 C -4.0122 -1.3441 1.6464 C.3 1 UNL111111 -0.0733 15 C -3.0409 0.8093 1.0718 C.3 1 UNL111111 -0.0902 16 C -6.0178 0.6743 0.3047 C.2 1 UNL111111 0.5641 17 C -1.6011 -1.1840 1.2137 C.2 1 UNL111111 0.4497 18 C -6.3977 -1.1283 -2.1215 C.3 1 UNL111111 -0.0869 19 C -0.4161 -0.5328 0.7493 C.2 1 UNL111111 -0.1913 20 C -6.7544 -1.0268 -3.6076 C.3 1 UNL111111 -0.4486 21 C 0.7620 -1.3483 0.6301 C.2 1 UNL111111 0.2951 22 C 1.1745 0.7755 -0.0020 C.2 1 UNL111111 0.2168 23 C -0.3646 -3.1985 1.3009 C.1 1 UNL111111 0.3010 24 C 3.1242 -0.8632 -0.0435 C.ar 1 UNL111111 0.1552 25 C 1.9130 1.9261 -0.5117 C.ar 1 UNL111111 -0.0213 26 C 3.4195 -2.0769 -0.6798 C.ar 1 UNL111111 -0.1326 27 C 4.1413 -0.0101 0.4057 C.ar 1 UNL111111 -0.1654 28 C 2.2812 2.9590 0.3920 C.ar 1 UNL111111 -0.0184 29 C 2.2421 1.9856 -1.8926 C.ar 1 UNL111111 -0.1193 30 C 4.7481 -2.4160 -0.9135 C.ar 1 UNL111111 -0.1445 31 C 5.4689 -0.3443 0.1573 C.ar 1 UNL111111 -0.1456 32 C 2.9660 4.0186 -0.1472 C.ar 1 UNL111111 -0.0036 33 C 2.9329 3.1071 -2.2711 C.ar 1 UNL111111 0.0078 34 C 5.7421 -1.5373 -0.5000 C.ar 1 UNL111111 0.0200 35 C 3.2679 4.0615 -1.4280 C.ar 1 UNL111111 -0.0180 36 H -4.0649 -2.1184 -0.3833 H 1 UNL111111 0.1559 37 H -5.6546 -1.9818 0.3934 H 1 UNL111111 0.1617 38 H -3.8128 1.7926 -0.7142 H 1 UNL111111 0.1682 39 H -2.8371 0.3654 -1.0438 H 1 UNL111111 0.1624 40 H -3.8020 -2.3538 2.0712 H 1 UNL111111 0.1789 41 H -4.6892 -0.8251 2.3702 H 1 UNL111111 0.1820 42 H -3.7723 1.2721 1.7789 H 1 UNL111111 0.1684 43 H -2.1240 1.4436 1.1189 H 1 UNL111111 0.1912 44 H -4.4536 -0.4626 -2.4210 H 1 UNL111111 0.2729 45 H -6.1742 -2.1841 -1.8549 H 1 UNL111111 0.1192 46 H -7.2638 -0.8139 -1.4977 H 1 UNL111111 0.1430 47 H -7.3453 2.2392 0.0367 H 1 UNL111111 0.3077 48 H -6.4095 1.8630 -1.3504 H 1 UNL111111 0.3216 49 H -6.9282 0.0164 -3.9019 H 1 UNL111111 0.1572 50 H -5.9548 -1.4160 -4.2471 H 1 UNL111111 0.1461 51 H -7.6656 -1.5919 -3.8316 H 1 UNL111111 0.1487 52 H -0.3825 -4.2798 1.5269 H 1 UNL111111 0.2010 53 H 2.6129 -2.7556 -0.9724 H 1 UNL111111 0.1925 54 H 3.9012 0.9055 0.9450 H 1 UNL111111 0.1762 55 H 1.9669 1.1928 -2.5817 H 1 UNL111111 0.1933 56 H 4.9930 -3.3569 -1.4083 H 1 UNL111111 0.1768 57 H 6.2707 0.3172 0.4883 H 1 UNL111111 0.1776 @BOND 1 51 20 1 2 20 50 1 3 20 49 1 4 20 18 1 5 45 18 1 6 46 18 1 7 18 5 1 8 37 12 1 9 5 44 1 10 5 11 1 11 36 12 1 12 12 11 1 13 12 14 1 14 3 16 2 15 16 6 am 16 16 11 1 17 47 6 1 18 48 6 1 19 40 14 1 20 11 13 1 21 14 41 1 22 14 4 1 23 52 23 1 24 7 23 2 25 7 17 2 26 13 39 1 27 13 38 1 28 13 15 1 29 23 10 2 30 4 17 1 31 4 15 1 32 17 19 1 33 42 15 1 34 15 43 1 35 10 21 2 36 19 21 1 37 19 9 2 38 53 26 1 39 21 8 1 40 9 22 2 41 26 30 ar 42 26 24 ar 43 56 30 1 44 8 22 1 45 8 24 1 46 22 25 1 47 55 29 1 48 30 34 ar 49 24 27 ar 50 29 25 ar 51 29 33 ar 52 25 28 ar 53 34 31 ar 54 34 2 1 55 27 54 1 56 27 31 ar 57 33 35 ar 58 28 1 1 59 28 32 ar 60 31 57 1 61 35 32 ar