REMARK Name = BDB038158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.514 3.010 1.805 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.547 2.187 0.594 0.00 0.00 +0.126 C ATOM 3 C LIG 1 0.141 0.803 0.794 0.00 0.00 +0.071 C ATOM 4 C LIG 1 -0.824 -0.212 1.422 0.00 0.00 +0.026 C ATOM 5 N LIG 1 1.476 0.911 1.434 0.00 0.00 -0.294 NA ATOM 6 C LIG 1 1.549 1.829 2.600 0.00 0.00 +0.071 C ATOM 7 C LIG 1 1.133 1.224 3.949 0.00 0.00 +0.026 C ATOM 8 C LIG 1 0.837 3.190 2.343 0.00 0.00 +0.126 C ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 -3.758 2.293 3.166 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -3.640 2.785 4.459 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 -4.910 2.710 5.617 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 -2.428 3.332 4.791 0.00 0.00 +0.137 A ATOM 13 N LIG 1 -1.391 3.408 3.939 0.00 0.00 -0.221 NA ATOM 14 C LIG 1 -1.562 2.921 2.700 0.00 0.00 +0.220 A ATOM 15 N LIG 1 -2.725 2.375 2.300 0.00 0.00 -0.198 NA BRANCH 9 16 ATOM 16 N LIG 1 -5.011 1.756 2.763 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -5.496 1.358 3.563 0.00 0.00 +0.154 HD BRANCH 16 25 ATOM 18 C LIG 1 -9.156 -0.968 -0.791 0.00 0.00 +0.186 A ATOM 19 C LIG 1 -8.416 -0.878 -2.102 0.00 0.00 +0.294 A ATOM 20 O LIG 1 -8.970 -1.335 -3.106 0.00 0.00 -0.264 OA ATOM 21 N LIG 1 -7.147 -0.280 -2.123 0.00 0.00 -0.303 N ATOM 22 C LIG 1 -6.562 0.247 -0.922 0.00 0.00 +0.053 A ATOM 23 C LIG 1 -7.260 0.122 0.288 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.716 0.614 1.492 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.464 1.240 1.536 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -4.802 1.405 0.325 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -5.330 0.904 -0.877 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -8.580 -0.498 0.324 0.00 0.00 +0.061 A BRANCH 21 29 ATOM 29 C LIG 1 -6.477 -0.214 -3.440 0.00 0.00 +0.085 C ATOM 30 C LIG 1 -5.182 -1.029 -3.525 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -6.361 1.206 -4.001 0.00 0.00 +0.030 C ENDBRANCH 21 29 BRANCH 18 32 ATOM 32 O LIG 1 -10.410 -1.542 -0.867 0.00 0.00 -0.477 OA BRANCH 32 33 ATOM 33 C LIG 1 -11.222 -1.589 0.299 0.00 0.00 +0.324 C BRANCH 33 37 ATOM 34 C LIG 1 -13.990 -3.111 -1.825 0.00 0.00 +0.128 C ATOM 35 N LIG 1 -12.728 -2.665 -1.299 0.00 0.00 -0.316 N ATOM 36 H LIG 1 -11.959 -2.480 -1.942 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 -12.609 -2.139 -0.031 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -13.525 -2.117 0.787 0.00 0.00 -0.272 OA ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 18 32 ENDBRANCH 16 25 ENDBRANCH 9 16 ENDBRANCH 1 14 BRANCH 5 39 ATOM 39 C LIG 1 2.212 -0.342 1.624 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 2.585 -1.069 0.306 0.00 0.00 +0.006 C ATOM 41 C LIG 1 3.425 -2.333 0.614 0.00 0.00 +0.024 C ATOM 42 C LIG 1 4.929 -2.142 0.371 0.00 0.00 +0.105 C ATOM 43 N LIG 1 5.298 -0.773 0.740 0.00 0.00 -0.329 N ATOM 44 C LIG 1 4.708 0.281 -0.107 0.00 0.00 +0.105 C ATOM 45 C LIG 1 3.354 -0.164 -0.671 0.00 0.00 +0.024 C BRANCH 43 46 ATOM 46 C LIG 1 6.644 -0.570 1.046 0.00 0.00 +0.043 A ATOM 47 C LIG 1 7.730 -0.726 0.193 0.00 0.00 +0.070 A ATOM 48 C LIG 1 7.840 -1.082 -1.233 0.00 0.00 +0.256 C ATOM 49 N LIG 1 9.175 -1.101 -1.544 0.00 0.00 -0.222 N ATOM 50 C LIG 1 9.940 -0.743 -0.476 0.00 0.00 +0.255 C ATOM 51 O LIG 1 11.149 -0.640 -0.403 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 6.912 -1.273 -1.997 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 9.028 -0.502 0.636 0.00 0.00 +0.051 A ATOM 54 C LIG 1 9.332 -0.109 1.926 0.00 0.00 +0.014 A ATOM 55 C LIG 1 8.264 0.068 2.800 0.00 0.00 +0.003 A ATOM 56 C LIG 1 6.945 -0.158 2.361 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 9.681 -1.405 -2.876 0.00 0.00 +0.171 C ATOM 58 C LIG 1 10.657 -2.577 -2.795 0.00 0.00 +0.240 C ATOM 59 O LIG 1 10.348 -3.667 -2.313 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 11.936 -2.349 -3.239 0.00 0.00 -0.255 N ATOM 61 H LIG 1 12.569 -3.132 -3.147 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 12.556 -1.137 -3.393 0.00 0.00 +0.219 C ATOM 63 O LIG 1 13.777 -1.069 -3.512 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 11.686 0.096 -3.351 0.00 0.00 +0.098 C ATOM 65 C LIG 1 10.229 -0.207 -3.649 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11