REMARK Name = BDB038125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.915 1.655 -1.230 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.634 2.363 -1.242 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.047 2.344 0.148 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.186 0.988 0.704 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.091 0.240 0.629 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.301 0.978 0.000 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.127 2.027 -2.772 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.836 2.847 -3.853 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.021 3.386 -4.977 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.526 3.235 -3.982 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.553 2.863 -3.129 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.896 2.068 -2.103 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.158 1.645 -1.912 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.459 1.561 -2.607 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.118 2.295 -2.850 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.984 -1.196 0.454 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.152 -2.273 1.110 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.709 -3.077 1.861 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.789 -2.308 0.828 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.986 -3.350 1.450 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.171 -1.356 -0.033 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.953 -0.352 -0.615 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.363 0.608 -1.456 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.987 0.601 -1.724 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.226 -0.427 -1.167 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.803 -1.387 -0.324 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.390 -0.303 -0.355 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.329 -1.234 0.763 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 13.208 -0.306 0.139 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 16.103 -2.025 1.915 0.00 0.00 +0.128 C ATOM 31 N LIG 1 14.840 -1.705 1.306 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.001 -2.192 1.616 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 14.647 -0.537 0.600 0.00 0.00 +0.250 C ATOM 34 O LIG 1 15.547 0.256 0.336 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.811 0.948 2.030 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -2.311 0.567 2.007 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -2.539 -0.806 1.340 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -4.016 -1.045 1.025 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -4.569 0.021 0.165 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -3.762 1.245 0.043 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -3.227 1.652 1.412 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -5.963 0.066 0.091 0.00 0.00 +0.036 A ATOM 43 C LIG 1 -6.707 1.236 0.298 0.00 0.00 +0.069 A ATOM 44 C LIG 1 -8.109 1.250 0.198 0.00 0.00 +0.137 A ATOM 45 C LIG 1 -8.813 0.077 -0.079 0.00 0.00 +0.113 A ATOM 46 C LIG 1 -8.084 -1.090 -0.285 0.00 0.00 +0.141 A ATOM 47 F LIG 1 -8.701 -2.246 -0.576 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -6.689 -1.097 -0.206 0.00 0.00 +0.062 A BRANCH 45 49 ATOM 49 C LIG 1 -10.292 0.069 -0.184 0.00 0.00 +0.251 C ATOM 50 N LIG 1 -10.934 -1.037 0.326 0.00 0.00 -0.300 N ATOM 51 H LIG 1 -10.402 -1.749 0.822 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -10.900 1.002 -0.697 0.00 0.00 -0.270 OA BRANCH 50 53 ATOM 53 C LIG 1 -12.383 -1.135 0.368 0.00 0.00 +0.160 C ATOM 54 C LIG 1 -12.783 -2.240 1.351 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -12.009 -2.716 2.181 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -14.081 -2.678 1.263 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -14.330 -3.418 1.906 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -14.883 -2.588 0.154 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -15.886 -3.288 0.043 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -14.486 -1.570 -0.888 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -12.974 -1.456 -1.001 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 45 49 BRANCH 44 62 ATOM 62 O LIG 1 -8.765 2.417 0.500 0.00 0.00 -0.494 OA ATOM 63 C LIG 1 -8.722 3.317 -0.609 0.00 0.00 +0.277 C ENDBRANCH 44 62 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12