REMARK Name = BDB038080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.492 -2.250 0.833 0.00 0.00 -0.313 N ATOM 2 C LIG 1 0.290 -3.067 1.081 0.00 0.00 +0.122 C ATOM 3 C LIG 1 -0.996 -2.379 0.568 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.994 -2.019 -0.872 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.386 -2.039 -1.411 0.00 0.00 +0.104 C ATOM 6 C LIG 1 1.440 -1.475 -0.427 0.00 0.00 +0.122 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.627 -0.091 2.967 0.00 0.00 +0.055 A ATOM 8 C LIG 1 2.737 0.127 4.025 0.00 0.00 +0.080 A ATOM 9 CL LIG 1 3.167 1.093 5.388 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 1.483 -0.458 3.970 0.00 0.00 +0.134 A ATOM 11 N LIG 1 1.052 -1.234 2.949 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 1.895 -1.449 1.917 0.00 0.00 +0.123 A ATOM 13 C LIG 1 3.180 -0.893 1.911 0.00 0.00 +0.068 A BRANCH 7 14 ATOM 14 N LIG 1 4.911 0.496 2.982 0.00 0.00 -0.313 N ATOM 15 H LIG 1 5.189 0.819 3.906 0.00 0.00 +0.152 HD BRANCH 14 23 ATOM 16 C LIG 1 10.509 1.364 0.725 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.125 1.576 -0.718 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.032 1.643 -1.551 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.767 1.698 -1.038 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.754 1.414 -0.056 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.140 1.159 1.266 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.180 0.881 2.258 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.814 0.837 1.963 0.00 0.00 +0.032 A ATOM 24 C LIG 1 5.434 1.069 0.644 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.384 1.355 -0.349 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.549 1.173 1.640 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.398 1.990 -2.442 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.119 3.215 -3.026 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.577 0.763 -3.337 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.868 1.381 0.975 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.325 1.159 2.304 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 15.902 1.439 1.025 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.479 1.259 1.146 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.886 1.419 0.335 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.852 1.228 2.372 0.00 0.00 +0.250 C ATOM 36 O LIG 1 14.452 1.238 3.444 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 -2.046 -2.631 -1.731 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -2.069 -4.175 -1.610 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -1.766 -2.335 -3.239 0.00 0.00 +0.028 C BRANCH 37 40 ATOM 40 C LIG 1 -3.483 -2.027 -1.438 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -4.153 -2.389 -0.104 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -5.624 -1.949 -0.100 0.00 0.00 +0.105 C ATOM 43 N LIG 1 -5.811 -0.612 -0.696 0.00 0.00 -0.330 N ATOM 44 C LIG 1 -4.595 0.207 -0.759 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -3.544 -0.488 -1.633 0.00 0.00 +0.024 C BRANCH 43 46 ATOM 46 C LIG 1 -7.085 -0.039 -0.696 0.00 0.00 +0.030 A ATOM 47 C LIG 1 -8.205 -0.730 -0.186 0.00 0.00 +0.037 A ATOM 48 C LIG 1 -9.450 -0.124 -0.209 0.00 0.00 +0.051 A ATOM 49 C LIG 1 -10.742 -0.609 0.268 0.00 0.00 +0.255 C ATOM 50 N LIG 1 -11.652 0.383 0.016 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.060 1.461 -0.581 0.00 0.00 +0.254 C ATOM 52 O LIG 1 -11.568 2.502 -0.949 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -10.913 -1.688 0.803 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 -9.644 1.136 -0.726 0.00 0.00 +0.050 A ATOM 55 C LIG 1 -8.604 1.850 -1.268 0.00 0.00 +0.015 A ATOM 56 C LIG 1 -7.334 1.247 -1.255 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 -13.066 0.271 0.345 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -13.895 0.372 -0.935 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -13.678 -0.326 -1.925 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -14.894 1.313 -0.952 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -15.430 1.357 -1.808 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -14.969 2.444 -0.183 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -15.752 3.346 -0.470 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -14.015 2.551 0.981 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -13.543 1.193 1.465 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 4 37 TORSDOF 11