REMARK Name = BDB011696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.330 -1.356 -0.200 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.173 -1.099 -1.485 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.318 -0.316 -1.639 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.971 0.187 -0.508 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.453 -0.042 0.775 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.310 -0.826 0.928 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.236 0.943 -0.688 0.00 0.00 +0.251 C ATOM 8 N LIG 1 -4.352 0.586 0.111 0.00 0.00 -0.263 N ATOM 9 C LIG 1 -5.449 1.515 0.286 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -6.830 1.192 0.481 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -7.705 2.300 0.681 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -7.286 3.633 0.711 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -5.954 3.927 0.552 0.00 0.00 +0.002 A ATOM 14 N LIG 1 -7.451 -0.137 0.513 0.00 0.00 -0.264 N ATOM 15 C LIG 1 -6.918 -1.356 0.084 0.00 0.00 +0.242 C ATOM 16 O LIG 1 -7.510 -2.432 0.258 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -5.580 -1.410 -0.609 0.00 0.00 +0.177 C ATOM 18 C LIG 1 -5.059 2.883 0.349 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -4.589 -0.824 0.376 0.00 0.00 +0.145 C ATOM 20 O LIG 1 -3.253 1.813 -1.559 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 N LIG 1 -5.590 -0.777 -1.929 0.00 0.00 -0.301 N ATOM 22 H LIG 1 -5.571 0.237 -1.969 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -5.980 -1.459 -3.058 0.00 0.00 +0.230 C ATOM 24 O LIG 1 -6.249 -2.658 -3.053 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -6.108 -0.571 -4.314 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -5.575 -1.327 -5.530 0.00 0.00 +0.034 C BRANCH 25 27 ATOM 27 N LIG 1 -7.524 -0.231 -4.558 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -8.072 -1.098 -4.539 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -8.066 0.706 -3.581 0.00 0.00 +0.101 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 17 21 BRANCH 14 30 ATOM 30 C LIG 1 -8.834 -0.274 1.028 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 -9.142 -0.005 2.504 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -10.527 0.135 2.884 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -10.857 0.351 4.249 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -12.197 0.489 4.657 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -13.232 0.406 3.732 0.00 0.00 +0.018 A ATOM 36 C LIG 1 -12.948 0.185 2.395 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 -15.028 0.568 4.298 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 -9.845 0.404 5.208 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -8.511 0.236 4.846 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -11.618 0.053 1.980 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -8.152 0.040 3.509 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 -6.845 -0.176 3.161 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -5.888 0.591 3.895 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 14 30 ENDBRANCH 4 7 BRANCH 1 46 ATOM 44 N LIG 1 2.501 -2.302 -0.910 0.00 0.00 -0.307 N ATOM 45 H LIG 1 3.132 -3.067 -0.689 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 1.468 -2.285 -0.002 0.00 0.00 +0.244 C ATOM 47 O LIG 1 1.466 -3.065 0.943 0.00 0.00 -0.270 OA BRANCH 44 52 ATOM 48 C LIG 1 5.996 1.169 -0.894 0.00 0.00 +0.237 C ATOM 49 N LIG 1 5.168 0.134 -1.265 0.00 0.00 -0.287 N ATOM 50 C LIG 1 5.061 -0.288 -2.668 0.00 0.00 +0.164 C ATOM 51 C LIG 1 3.959 -1.357 -2.673 0.00 0.00 +0.055 C ATOM 52 C LIG 1 3.158 -1.096 -1.402 0.00 0.00 +0.093 C ATOM 53 C LIG 1 4.213 -0.565 -0.424 0.00 0.00 +0.131 C ATOM 54 O LIG 1 6.595 1.846 -1.733 0.00 0.00 -0.274 OA BRANCH 50 55 ATOM 55 C LIG 1 6.342 -0.953 -3.217 0.00 0.00 +0.234 C ATOM 56 N LIG 1 7.203 -1.437 -2.256 0.00 0.00 -0.310 N ATOM 57 H LIG 1 7.003 -1.262 -1.276 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 6.483 -1.170 -4.418 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 8.223 -2.408 -2.557 0.00 0.00 +0.139 C BRANCH 59 60 ATOM 60 C LIG 1 7.726 -3.788 -2.205 0.00 0.00 -0.030 A ATOM 61 C LIG 1 7.134 -4.597 -3.185 0.00 0.00 +0.005 A ATOM 62 C LIG 1 6.633 -5.856 -2.854 0.00 0.00 +0.000 A ATOM 63 C LIG 1 6.712 -6.317 -1.541 0.00 0.00 +0.000 A ATOM 64 C LIG 1 7.286 -5.514 -0.556 0.00 0.00 +0.000 A ATOM 65 C LIG 1 7.785 -4.253 -0.882 0.00 0.00 +0.005 A ENDBRANCH 59 60 ENDBRANCH 56 59 ENDBRANCH 50 55 BRANCH 48 66 ATOM 66 C LIG 1 6.234 1.388 0.617 0.00 0.00 +0.162 C BRANCH 66 67 ATOM 67 C LIG 1 5.468 2.614 1.167 0.00 0.00 +0.018 C ATOM 68 C LIG 1 5.664 2.759 2.694 0.00 0.00 +0.006 C ATOM 69 C LIG 1 6.719 3.795 3.061 0.00 0.00 +0.000 C ATOM 70 C LIG 1 6.387 5.183 2.511 0.00 0.00 +0.000 C ATOM 71 C LIG 1 5.487 5.153 1.280 0.00 0.00 +0.000 C ATOM 72 C LIG 1 5.768 3.928 0.415 0.00 0.00 +0.006 C ENDBRANCH 66 67 BRANCH 66 74 ATOM 73 C LIG 1 8.450 0.327 0.813 0.00 0.00 +0.230 C ATOM 74 N LIG 1 7.685 1.483 0.788 0.00 0.00 -0.302 N ATOM 75 H LIG 1 8.127 2.292 0.367 0.00 0.00 +0.150 HD ATOM 76 O LIG 1 7.943 -0.794 0.800 0.00 0.00 -0.274 OA BRANCH 73 77 ATOM 77 C LIG 1 9.973 0.590 0.861 0.00 0.00 +0.137 C ATOM 78 C LIG 1 10.492 0.959 -0.528 0.00 0.00 +0.034 C BRANCH 77 80 ATOM 79 C LIG 1 10.975 -1.670 0.692 0.00 0.00 +0.101 C ATOM 80 N LIG 1 10.691 -0.516 1.534 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 10.120 -0.825 2.324 0.00 0.00 +0.122 HD ENDBRANCH 77 80 ENDBRANCH 73 77 ENDBRANCH 66 74 ENDBRANCH 48 66 ENDBRANCH 44 52 ENDBRANCH 1 46 TORSDOF 17