REMARK Name = BDB038258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.294 -1.439 -1.701 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.281 -0.862 -0.355 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.201 -1.520 0.509 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.181 -1.545 -0.162 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.038 -2.188 -1.550 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.013 -1.488 -2.410 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.586 -0.294 -2.618 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.494 -0.197 -3.999 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.795 0.312 -5.000 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.279 -0.524 -4.546 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.218 -0.921 -3.818 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.366 -0.996 -2.486 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.527 -0.688 -1.879 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.831 -0.016 -1.995 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.285 0.770 -2.448 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 7.594 -1.557 4.236 0.00 0.00 +0.154 C ATOM 17 N LIG 1 7.946 -0.757 3.100 0.00 0.00 -0.295 N ATOM 18 C LIG 1 7.254 -0.729 1.884 0.00 0.00 +0.070 A ATOM 19 C LIG 1 7.881 0.195 1.050 0.00 0.00 +0.072 A ATOM 20 C LIG 1 7.408 0.458 -0.222 0.00 0.00 +0.051 A ATOM 21 C LIG 1 6.267 -0.234 -0.672 0.00 0.00 +0.034 A ATOM 22 C LIG 1 5.669 -1.192 0.182 0.00 0.00 +0.025 A ATOM 23 N LIG 1 8.979 0.728 1.745 0.00 0.00 -0.292 N ATOM 24 C LIG 1 6.148 -1.439 1.476 0.00 0.00 +0.030 A ATOM 25 C LIG 1 9.011 0.165 3.044 0.00 0.00 +0.330 A ATOM 26 O LIG 1 9.808 0.423 3.932 0.00 0.00 -0.246 OA BRANCH 23 27 ATOM 27 C LIG 1 9.866 1.761 1.276 0.00 0.00 +0.130 C BRANCH 27 28 ATOM 28 C LIG 1 10.823 1.340 0.157 0.00 0.00 +0.056 C BRANCH 28 29 ATOM 29 C LIG 1 11.986 0.392 0.517 0.00 0.00 +0.062 C ATOM 30 C LIG 1 12.870 0.942 1.636 0.00 0.00 +0.041 C ATOM 31 C LIG 1 11.538 -1.034 0.841 0.00 0.00 +0.041 C BRANCH 29 32 ATOM 32 O LIG 1 12.820 0.316 -0.654 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 12.340 -0.190 -1.332 0.00 0.00 +0.210 HD ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 -1.812 -0.131 -0.201 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -3.119 -0.101 -0.864 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 -3.546 1.267 -1.194 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -4.902 1.266 -1.935 0.00 0.00 +0.120 C ATOM 38 N LIG 1 -5.965 0.600 -1.158 0.00 0.00 -0.327 N ATOM 39 C LIG 1 -5.532 -0.086 0.065 0.00 0.00 +0.120 C ATOM 40 C LIG 1 -4.179 -0.826 -0.128 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 -7.292 0.756 -1.518 0.00 0.00 +0.043 A ATOM 42 C LIG 1 -8.398 0.804 -0.662 0.00 0.00 +0.070 A ATOM 43 C LIG 1 -8.558 0.799 0.813 0.00 0.00 +0.256 C ATOM 44 N LIG 1 -9.902 0.863 1.085 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -10.638 0.947 -0.053 0.00 0.00 +0.255 C ATOM 46 O LIG 1 -11.843 1.043 -0.177 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -7.674 0.740 1.648 0.00 0.00 -0.269 OA ATOM 48 C LIG 1 -9.697 0.924 -1.164 0.00 0.00 +0.051 A ATOM 49 C LIG 1 -10.001 1.012 -2.508 0.00 0.00 +0.014 A ATOM 50 C LIG 1 -8.935 0.979 -3.388 0.00 0.00 +0.003 A ATOM 51 C LIG 1 -7.619 0.856 -2.898 0.00 0.00 +0.024 A BRANCH 44 52 ATOM 52 C LIG 1 -10.448 0.856 2.437 0.00 0.00 +0.171 C ATOM 53 C LIG 1 -11.269 2.123 2.672 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -10.792 3.253 2.572 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.603 1.955 2.951 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.131 2.807 3.079 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.365 0.829 2.774 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -14.588 0.879 2.882 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -12.643 -0.442 2.402 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -11.186 -0.423 2.828 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 11