REMARK Name = BDB038213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.881 -1.797 1.593 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.196 -0.948 0.451 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.071 -0.974 -0.576 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.278 -0.640 0.053 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.498 -1.311 1.410 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.551 -2.379 1.711 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.201 -2.409 2.801 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.994 -3.428 3.721 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.253 -4.121 4.665 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.700 -3.860 3.859 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.665 -3.348 3.166 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.927 -2.364 2.292 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.171 -1.892 2.095 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.524 -1.937 2.589 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.010 -1.862 3.478 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.612 1.983 0.294 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.010 2.124 -1.083 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.658 2.734 -1.936 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.751 1.562 -1.323 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.151 0.672 -0.367 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.762 0.502 0.882 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.203 -0.355 1.849 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.019 -1.059 1.607 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.442 -0.924 0.347 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.992 -0.071 -0.623 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.998 1.210 1.201 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.110 1.803 -2.636 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -8.770 0.985 -3.747 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.024 3.290 -3.013 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.793 2.677 0.490 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.516 2.506 1.700 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -14.435 -0.561 0.508 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.675 0.658 0.606 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.500 1.205 -0.233 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -13.243 1.164 1.812 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -13.441 0.618 2.893 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 O LIG 1 1.301 -1.083 -0.848 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 2.046 -0.056 -1.540 0.00 0.00 +0.120 C ATOM 39 C LIG 1 3.086 -0.572 -2.557 0.00 0.00 +0.038 C ATOM 40 C LIG 1 4.199 -0.362 -1.491 0.00 0.00 -0.022 C ATOM 41 C LIG 1 4.571 -1.649 -0.741 0.00 0.00 +0.026 C ATOM 42 C LIG 1 5.614 -1.362 0.341 0.00 0.00 +0.105 C ATOM 43 N LIG 1 6.766 -0.603 -0.169 0.00 0.00 -0.330 N ATOM 44 C LIG 1 6.433 0.617 -0.923 0.00 0.00 +0.105 C ATOM 45 C LIG 1 5.455 0.309 -2.056 0.00 0.00 +0.026 C ATOM 46 C LIG 1 3.209 0.589 -0.753 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 47 C LIG 1 7.928 -1.266 -0.549 0.00 0.00 +0.035 A ATOM 48 C LIG 1 9.182 -0.697 -0.335 0.00 0.00 +0.003 A ATOM 49 C LIG 1 9.543 0.588 0.337 0.00 0.00 +0.146 C ATOM 50 N LIG 1 11.000 0.556 0.364 0.00 0.00 -0.282 N ATOM 51 C LIG 1 11.501 -0.524 -0.343 0.00 0.00 +0.248 C ATOM 52 O LIG 1 12.657 -0.770 -0.629 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 10.353 -1.354 -0.723 0.00 0.00 +0.043 A ATOM 54 C LIG 1 10.358 -2.590 -1.335 0.00 0.00 +0.013 A ATOM 55 C LIG 1 9.122 -3.191 -1.541 0.00 0.00 +0.003 A ATOM 56 C LIG 1 7.933 -2.541 -1.145 0.00 0.00 +0.023 A BRANCH 50 57 ATOM 57 C LIG 1 11.777 1.732 0.737 0.00 0.00 +0.163 C ATOM 58 C LIG 1 12.041 2.633 -0.480 0.00 0.00 +0.240 C ATOM 59 O LIG 1 11.265 2.741 -1.428 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.161 3.430 -0.408 0.00 0.00 -0.255 N ATOM 61 H LIG 1 13.316 4.045 -1.195 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 14.029 3.572 0.646 0.00 0.00 +0.219 C ATOM 63 O LIG 1 14.911 4.426 0.627 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 13.783 2.694 1.850 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.085 1.402 1.456 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11