REMARK Name = BDB038234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.281 0.724 0.223 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.137 0.842 -0.124 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.832 -0.520 -0.105 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.468 -1.346 1.138 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.065 -1.454 1.300 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.859 -0.610 0.297 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.207 2.506 -0.875 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.692 3.759 -1.171 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.644 5.055 -1.778 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.344 3.917 -0.969 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.538 2.938 -0.518 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.094 1.745 -0.251 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.410 1.519 -0.410 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.600 2.279 -1.040 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.932 2.736 -1.884 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.364 -1.545 -1.487 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.054 -2.383 -0.268 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.836 -3.280 0.052 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.894 -2.094 0.447 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.576 -2.919 1.603 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.039 -1.010 0.096 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.364 -0.216 -1.009 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.546 0.868 -1.369 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.376 1.169 -0.658 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.071 0.379 0.452 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.886 -0.699 0.824 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.554 -0.519 -1.802 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.501 -1.923 -2.181 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.879 -1.209 -3.349 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.005 1.320 -1.476 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.381 0.118 -1.962 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.303 -0.680 -1.337 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.536 0.139 -3.052 0.00 0.00 +0.250 C ATOM 34 O LIG 1 12.339 1.132 -3.748 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.098 -0.776 2.433 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -2.559 -0.613 2.366 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -3.288 -1.877 2.398 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -4.727 -1.625 1.946 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -5.397 -0.420 2.642 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.518 0.151 3.768 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -3.027 0.292 3.425 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 -5.942 0.574 1.623 0.00 0.00 -0.005 A ATOM 43 C LIG 1 -7.094 0.232 0.892 0.00 0.00 +0.139 A ATOM 44 F LIG 1 -7.662 -0.965 1.130 0.00 0.00 -0.204 F ATOM 45 C LIG 1 -7.643 1.091 -0.065 0.00 0.00 +0.076 A ATOM 46 C LIG 1 -7.026 2.329 -0.303 0.00 0.00 +0.061 A ATOM 47 C LIG 1 -5.880 2.692 0.402 0.00 0.00 +0.121 A ATOM 48 C LIG 1 -5.347 1.814 1.355 0.00 0.00 +0.052 A BRANCH 45 49 ATOM 49 C LIG 1 -8.858 0.750 -0.862 0.00 0.00 +0.248 C ATOM 50 N LIG 1 -9.450 -0.475 -0.637 0.00 0.00 -0.300 N ATOM 51 H LIG 1 -9.149 -1.003 0.178 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -9.292 1.548 -1.688 0.00 0.00 -0.270 OA BRANCH 50 53 ATOM 53 C LIG 1 -10.751 -0.810 -1.196 0.00 0.00 +0.160 C ATOM 54 C LIG 1 -11.769 -1.005 -0.064 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -11.584 -0.635 1.094 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -12.932 -1.651 -0.417 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -13.576 -1.802 0.348 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -13.055 -2.551 -1.445 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -13.946 -3.394 -1.447 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -12.045 -2.435 -2.563 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -10.668 -2.092 -2.016 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 45 49 BRANCH 47 62 ATOM 62 O LIG 1 -5.186 3.861 0.258 0.00 0.00 -0.495 OA ATOM 63 C LIG 1 -5.663 4.782 -0.716 0.00 0.00 +0.277 C ENDBRANCH 47 62 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12