REMARK Name = BDB038208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.180 -0.135 3.668 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.837 -0.370 4.179 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.176 0.548 3.474 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.263 0.979 2.062 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.117 -0.125 1.430 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.402 -0.336 2.235 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.540 -0.888 4.693 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.380 -1.176 6.040 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.686 -1.608 7.074 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.097 -1.117 6.523 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.029 -0.795 5.768 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.247 -0.518 4.473 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.478 -0.558 3.930 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.849 -0.896 4.139 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.415 -1.607 4.594 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.965 -0.905 -0.372 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.169 -0.130 -1.392 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.646 -0.016 -2.525 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.943 0.425 -1.005 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.372 0.124 0.281 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -9.107 -0.653 1.188 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.580 -0.981 2.453 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.303 -0.566 2.849 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.594 0.235 1.959 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.107 0.562 0.692 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.438 -1.136 0.838 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.194 1.224 -2.003 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.008 2.391 -2.583 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.611 0.344 -3.111 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -12.208 -1.325 -0.804 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -13.015 -2.104 0.071 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -15.602 -2.351 -2.712 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -14.394 -2.183 -1.948 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.645 -1.603 -2.321 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -14.337 -2.473 -0.603 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -15.255 -3.003 0.019 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 0.890 1.431 1.144 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.801 0.338 0.774 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 3.036 0.361 1.572 0.00 0.00 +0.092 C ATOM 40 C LIG 1 3.867 0.741 0.322 0.00 0.00 -0.001 C ATOM 41 C LIG 1 4.874 -0.318 -0.165 0.00 0.00 +0.028 C ATOM 42 C LIG 1 6.303 0.121 0.138 0.00 0.00 +0.106 C ATOM 43 N LIG 1 6.597 1.380 -0.575 0.00 0.00 -0.327 N ATOM 44 C LIG 1 5.493 2.346 -0.696 0.00 0.00 +0.106 C ATOM 45 C LIG 1 4.476 2.151 0.422 0.00 0.00 +0.028 C ATOM 46 C LIG 1 2.532 0.672 -0.457 0.00 0.00 +0.092 C BRANCH 43 47 ATOM 47 C LIG 1 7.890 1.862 -0.299 0.00 0.00 +0.073 A ATOM 48 C LIG 1 9.030 1.247 -0.880 0.00 0.00 +0.153 A ATOM 49 C LIG 1 10.333 1.682 -0.567 0.00 0.00 +0.080 A ATOM 50 C LIG 1 10.497 2.774 0.297 0.00 0.00 +0.017 A ATOM 51 C LIG 1 9.390 3.397 0.865 0.00 0.00 +0.003 A ATOM 52 C LIG 1 8.103 2.939 0.576 0.00 0.00 +0.027 A BRANCH 49 53 ATOM 53 C LIG 1 11.579 1.068 -1.118 0.00 0.00 +0.248 C ATOM 54 N LIG 1 11.488 -0.218 -1.606 0.00 0.00 -0.300 N ATOM 55 H LIG 1 10.543 -0.560 -1.763 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 12.636 1.693 -1.103 0.00 0.00 -0.270 OA BRANCH 54 57 ATOM 57 C LIG 1 12.555 -0.783 -2.414 0.00 0.00 +0.160 C ATOM 58 C LIG 1 12.255 -0.601 -3.911 0.00 0.00 +0.240 C ATOM 59 O LIG 1 11.375 0.129 -4.362 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.045 -1.341 -4.760 0.00 0.00 -0.255 N ATOM 61 H LIG 1 12.826 -1.227 -5.741 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 13.617 -2.548 -4.448 0.00 0.00 +0.219 C ATOM 63 O LIG 1 13.938 -3.342 -5.328 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 13.848 -2.828 -2.980 0.00 0.00 +0.098 C ATOM 65 C LIG 1 12.719 -2.271 -2.128 0.00 0.00 +0.041 C ENDBRANCH 54 57 ENDBRANCH 49 53 BRANCH 48 66 ATOM 66 O LIG 1 8.865 0.197 -1.765 0.00 0.00 -0.492 OA ATOM 67 C LIG 1 8.441 0.693 -3.041 0.00 0.00 +0.277 C ENDBRANCH 48 66 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13