REMARK Name = BDB038269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.716 -1.750 -2.018 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -0.925 -2.330 -2.999 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -1.458 -2.594 -4.612 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.342 -2.687 -2.615 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.828 -2.488 -1.376 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.025 -1.902 -0.475 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.236 -1.544 -0.773 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.501 -1.675 0.811 0.00 0.00 -0.297 N ATOM 9 C LIG 1 1.966 -1.584 0.962 0.00 0.00 +0.123 C ATOM 10 C LIG 1 2.386 -0.243 1.620 0.00 0.00 +0.103 C ATOM 11 N LIG 1 1.669 0.948 1.126 0.00 0.00 -0.299 NA ATOM 12 C LIG 1 0.200 0.746 1.318 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -0.255 -0.708 1.617 0.00 0.00 +0.123 C BRANCH 11 14 ATOM 14 C LIG 1 1.945 1.301 -0.279 0.00 0.00 +0.088 C BRANCH 14 15 ATOM 15 C LIG 1 3.385 1.678 -0.700 0.00 0.00 +0.006 C ATOM 16 C LIG 1 4.275 0.486 -1.077 0.00 0.00 +0.024 C ATOM 17 C LIG 1 5.603 0.961 -1.679 0.00 0.00 +0.105 C ATOM 18 N LIG 1 6.134 2.142 -0.976 0.00 0.00 -0.329 N ATOM 19 C LIG 1 5.599 2.385 0.370 0.00 0.00 +0.105 C ATOM 20 C LIG 1 4.092 2.637 0.279 0.00 0.00 +0.024 C BRANCH 18 21 ATOM 21 C LIG 1 7.524 2.283 -1.066 0.00 0.00 +0.043 A ATOM 22 C LIG 1 8.486 1.452 -0.500 0.00 0.00 +0.070 A ATOM 23 C LIG 1 8.395 0.224 0.310 0.00 0.00 +0.256 C ATOM 24 N LIG 1 9.678 -0.186 0.569 0.00 0.00 -0.222 N ATOM 25 C LIG 1 10.594 0.687 0.058 0.00 0.00 +0.255 C ATOM 26 O LIG 1 11.806 0.673 0.156 0.00 0.00 -0.270 OA ATOM 27 O LIG 1 7.371 -0.329 0.670 0.00 0.00 -0.269 OA ATOM 28 C LIG 1 9.842 1.717 -0.650 0.00 0.00 +0.051 A ATOM 29 C LIG 1 10.326 2.803 -1.356 0.00 0.00 +0.014 A ATOM 30 C LIG 1 9.388 3.650 -1.936 0.00 0.00 +0.003 A ATOM 31 C LIG 1 8.011 3.391 -1.791 0.00 0.00 +0.024 A BRANCH 24 32 ATOM 32 C LIG 1 9.987 -1.283 1.474 0.00 0.00 +0.171 C ATOM 33 C LIG 1 10.318 -0.712 2.858 0.00 0.00 +0.240 C ATOM 34 O LIG 1 9.931 0.385 3.257 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 11.034 -1.543 3.690 0.00 0.00 -0.255 N ATOM 36 H LIG 1 11.229 -1.179 4.612 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 11.596 -2.759 3.389 0.00 0.00 +0.219 C ATOM 38 O LIG 1 12.249 -3.378 4.224 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 11.316 -3.312 2.009 0.00 0.00 +0.098 C ATOM 40 C LIG 1 11.114 -2.195 0.997 0.00 0.00 +0.041 C ENDBRANCH 24 32 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 41 ATOM 41 N LIG 1 -3.055 -1.401 -2.329 0.00 0.00 -0.298 N ATOM 42 H LIG 1 -3.100 -0.947 -3.235 0.00 0.00 +0.154 HD BRANCH 41 50 ATOM 43 C LIG 1 -8.485 1.089 -1.013 0.00 0.00 +0.186 A ATOM 44 C LIG 1 -8.581 0.621 0.418 0.00 0.00 +0.294 A ATOM 45 O LIG 1 -9.592 0.901 1.067 0.00 0.00 -0.264 OA ATOM 46 N LIG 1 -7.526 -0.128 0.943 0.00 0.00 -0.305 N ATOM 47 C LIG 1 -6.379 -0.460 0.157 0.00 0.00 +0.052 A ATOM 48 C LIG 1 -6.313 -0.020 -1.172 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -5.199 -0.332 -1.973 0.00 0.00 +0.033 A ATOM 50 C LIG 1 -4.119 -1.068 -1.471 0.00 0.00 +0.033 A ATOM 51 C LIG 1 -4.203 -1.517 -0.152 0.00 0.00 +0.025 A ATOM 52 C LIG 1 -5.310 -1.214 0.654 0.00 0.00 +0.028 A ATOM 53 C LIG 1 -7.404 0.768 -1.739 0.00 0.00 +0.061 A BRANCH 43 54 ATOM 54 O LIG 1 -9.564 1.829 -1.459 0.00 0.00 -0.477 OA BRANCH 54 55 ATOM 55 C LIG 1 -9.550 2.325 -2.792 0.00 0.00 +0.324 C BRANCH 55 59 ATOM 56 C LIG 1 -12.899 4.010 -2.129 0.00 0.00 +0.128 C ATOM 57 N LIG 1 -11.618 3.368 -2.002 0.00 0.00 -0.316 N ATOM 58 H LIG 1 -11.405 2.844 -1.155 0.00 0.00 +0.148 HD ATOM 59 C LIG 1 -10.814 3.128 -3.095 0.00 0.00 +0.250 C ATOM 60 O LIG 1 -11.065 3.534 -4.228 0.00 0.00 -0.272 OA ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 43 54 BRANCH 46 61 ATOM 61 C LIG 1 -7.630 -0.560 2.337 0.00 0.00 +0.126 C BRANCH 61 62 ATOM 62 C LIG 1 -8.101 -2.010 2.513 0.00 0.00 +0.029 C BRANCH 62 63 ATOM 63 C LIG 1 -9.573 -2.185 2.151 0.00 0.00 +0.042 C ATOM 64 C LIG 1 -10.112 -3.607 2.355 0.00 0.00 +0.165 C ATOM 65 O LIG 1 -10.236 -3.817 0.930 0.00 0.00 -0.379 OA ATOM 66 C LIG 1 -9.917 -2.430 0.674 0.00 0.00 +0.165 C ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 46 61 ENDBRANCH 41 50 ENDBRANCH 1 41 TORSDOF 13