REMARK Name = BDB037945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.327 -2.596 2.474 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.922 -2.655 2.906 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.015 -3.008 1.728 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.083 -2.102 0.558 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -1.477 -1.615 0.376 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -2.551 -2.514 1.026 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.119 -0.668 3.662 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.835 -0.556 5.017 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.859 0.256 6.134 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.675 -1.150 5.441 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.836 -1.812 4.621 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.165 -1.889 3.320 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.283 -1.326 2.830 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.291 -0.042 3.157 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.055 -0.160 3.816 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.495 1.097 -1.145 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.565 1.092 -2.336 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.033 1.290 -3.459 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.211 0.858 -2.108 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.312 0.850 -3.252 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.694 0.625 -0.801 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.571 0.619 0.288 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.085 0.385 1.587 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.727 0.136 1.830 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.859 0.181 0.738 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.332 0.409 -0.561 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.996 0.865 0.080 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.822 1.349 -1.439 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.769 1.339 -0.385 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 -14.527 1.107 -2.271 0.00 0.00 +0.089 C ATOM 31 C LIG 1 -14.152 1.667 -0.924 0.00 0.00 +0.167 C ATOM 32 O LIG 1 -14.963 2.310 -0.252 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 0.876 -0.983 0.592 0.00 0.00 +0.072 C ATOM 34 C LIG 1 0.831 -0.034 -0.632 0.00 0.00 +0.103 C ATOM 35 N LIG 1 2.216 0.390 -0.900 0.00 0.00 -0.301 NA ATOM 36 C LIG 1 3.041 -0.098 0.205 0.00 0.00 +0.086 C ATOM 37 C LIG 1 2.350 -1.388 0.614 0.00 0.00 +0.035 C BRANCH 35 38 ATOM 38 C LIG 1 2.341 1.818 -1.167 0.00 0.00 +0.088 C BRANCH 38 39 ATOM 39 C LIG 1 3.737 2.276 -1.624 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 4.152 1.746 -3.000 0.00 0.00 +0.230 C BRANCH 40 41 ATOM 41 O LIG 1 4.494 0.362 -2.997 0.00 0.00 -0.492 OA BRANCH 41 42 ATOM 42 C LIG 1 5.734 -0.023 -2.570 0.00 0.00 +0.121 A ATOM 43 C LIG 1 6.778 0.828 -2.190 0.00 0.00 +0.051 A ATOM 44 C LIG 1 7.968 0.258 -1.761 0.00 0.00 -0.015 A ATOM 45 C LIG 1 9.218 0.917 -1.279 0.00 0.00 +0.144 C ATOM 46 N LIG 1 10.104 -0.215 -1.039 0.00 0.00 -0.282 N ATOM 47 C LIG 1 9.455 -1.431 -1.207 0.00 0.00 +0.248 C ATOM 48 O LIG 1 9.887 -2.545 -0.986 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 8.111 -1.127 -1.711 0.00 0.00 +0.042 A ATOM 50 C LIG 1 7.104 -1.993 -2.083 0.00 0.00 +0.017 A ATOM 51 C LIG 1 5.906 -1.423 -2.518 0.00 0.00 +0.046 A BRANCH 46 52 ATOM 52 C LIG 1 11.367 -0.111 -0.318 0.00 0.00 +0.163 C ATOM 53 C LIG 1 11.166 0.235 1.167 0.00 0.00 +0.240 C ATOM 54 O LIG 1 10.079 0.243 1.741 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 12.313 0.570 1.849 0.00 0.00 -0.255 N ATOM 56 H LIG 1 12.162 0.821 2.818 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.420 1.153 1.286 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.190 1.832 1.958 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 13.635 0.902 -0.188 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.313 0.911 -0.942 0.00 0.00 +0.041 C ENDBRANCH 46 52 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 4 33 TORSDOF 13