REMARK Name = BDB004169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.809 2.193 1.249 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.415 0.865 1.718 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 2.939 0.908 1.822 0.00 0.00 +0.104 C BRANCH 3 5 ATOM 4 C LIG 1 4.892 0.708 0.221 0.00 0.00 +0.215 C ATOM 5 N LIG 1 3.577 0.965 0.521 0.00 0.00 -0.315 N ATOM 6 H LIG 1 3.120 1.473 -0.228 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 5.303 1.052 -0.886 0.00 0.00 -0.276 OA BRANCH 4 8 ATOM 8 C LIG 1 5.741 0.054 1.301 0.00 0.00 +0.130 C BRANCH 8 16 ATOM 9 C LIG 1 13.313 -2.169 0.364 0.00 0.00 +0.052 C ATOM 10 C LIG 1 11.911 -1.700 0.142 0.00 0.00 -0.008 A ATOM 11 C LIG 1 11.341 -0.481 0.483 0.00 0.00 -0.029 A ATOM 12 C LIG 1 12.087 0.599 1.211 0.00 0.00 +0.045 C ATOM 13 C LIG 1 9.952 -0.395 0.040 0.00 0.00 +0.035 A ATOM 14 C LIG 1 9.111 0.809 0.075 0.00 0.00 +0.076 C ATOM 15 N LIG 1 7.885 0.815 0.452 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 7.148 -0.378 0.852 0.00 0.00 +0.183 C ATOM 17 C LIG 1 7.093 -1.440 -0.199 0.00 0.00 +0.163 A ATOM 18 N LIG 1 8.226 -1.998 -0.771 0.00 0.00 -0.275 N ATOM 19 C LIG 1 7.722 -3.007 -1.589 0.00 0.00 +0.135 A ATOM 20 C LIG 1 8.492 -3.838 -2.543 0.00 0.00 +0.088 C ATOM 21 N LIG 1 6.414 -3.081 -1.448 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 6.024 -2.112 -0.576 0.00 0.00 -0.132 NA ATOM 23 C LIG 1 9.536 -1.618 -0.457 0.00 0.00 +0.097 A ATOM 24 S LIG 1 10.787 -2.746 -0.593 0.00 0.00 -0.075 S BRANCH 14 25 ATOM 25 C LIG 1 9.700 2.107 -0.379 0.00 0.00 +0.001 A ATOM 26 C LIG 1 10.608 2.161 -1.446 0.00 0.00 +0.011 A ATOM 27 C LIG 1 11.135 3.390 -1.854 0.00 0.00 +0.020 A ATOM 28 C LIG 1 10.747 4.563 -1.206 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 11.404 6.072 -1.705 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 9.827 4.521 -0.159 0.00 0.00 +0.020 A ATOM 31 C LIG 1 9.297 3.294 0.250 0.00 0.00 +0.011 A ENDBRANCH 14 25 ENDBRANCH 8 16 ENDBRANCH 4 8 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -0.701 2.108 1.000 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 -1.516 1.878 2.276 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 -3.029 1.929 2.036 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 -3.551 0.734 1.234 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 -5.068 0.806 1.058 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 -5.595 -0.369 0.399 0.00 0.00 -0.314 N ATOM 38 H LIG 1 -6.262 -0.947 0.907 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -5.479 -0.565 -0.964 0.00 0.00 +0.233 C ATOM 40 O LIG 1 -4.844 0.177 -1.710 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.202 -1.807 -1.476 0.00 0.00 +0.222 C BRANCH 41 42 ATOM 42 N LIG 1 -7.627 -1.603 -1.425 0.00 0.00 -0.283 N ATOM 43 C LIG 1 -8.408 -0.995 -2.415 0.00 0.00 +0.070 A ATOM 44 C LIG 1 -9.711 -0.873 -1.920 0.00 0.00 +0.071 A ATOM 45 C LIG 1 -10.707 -0.275 -2.664 0.00 0.00 +0.028 A ATOM 46 C LIG 1 -10.367 0.192 -3.940 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -9.054 0.065 -4.435 0.00 0.00 +0.002 A ATOM 48 N LIG 1 -9.727 -1.409 -0.617 0.00 0.00 -0.280 N ATOM 49 C LIG 1 -8.052 -0.532 -3.665 0.00 0.00 +0.028 A ATOM 50 C LIG 1 -8.416 -1.804 -0.281 0.00 0.00 +0.331 A ATOM 51 O LIG 1 -8.019 -2.214 0.800 0.00 0.00 -0.246 OA BRANCH 48 52 ATOM 52 C LIG 1 -10.819 -1.363 0.342 0.00 0.00 +0.178 C ATOM 53 C LIG 1 -11.125 0.098 0.723 0.00 0.00 +0.242 C ATOM 54 O LIG 1 -10.279 0.995 0.667 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.341 0.418 1.271 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -12.187 1.334 1.683 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -12.952 -0.392 2.191 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -12.936 -0.129 3.388 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.739 -1.547 1.618 0.00 0.00 +0.096 C ATOM 60 C LIG 1 -12.888 -2.657 1.029 0.00 0.00 +0.012 C ATOM 61 C LIG 1 -12.015 -2.191 -0.135 0.00 0.00 +0.035 C ENDBRANCH 48 52 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 15