REMARK Name = BDB038053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.927 0.804 -1.700 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.659 1.476 -2.002 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.306 2.522 -0.917 0.00 0.00 +0.104 C ATOM 4 N LIG 1 0.285 2.025 0.480 0.00 0.00 -0.293 NA ATOM 5 C LIG 1 0.935 0.700 0.582 0.00 0.00 +0.104 C ATOM 6 C LIG 1 2.219 0.599 -0.276 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.341 0.934 -2.787 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.241 1.605 -3.997 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.603 1.996 -4.973 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.978 1.981 -4.378 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.874 1.732 -3.648 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.034 1.089 -2.481 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.240 0.675 -2.051 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.611 0.472 -2.358 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.351 1.103 -2.665 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.565 -1.814 1.715 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.623 -2.794 2.378 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.046 -3.514 3.286 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.299 -2.824 1.943 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.385 -3.751 2.589 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.835 -2.003 0.875 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.726 -1.121 0.257 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.298 -0.312 -0.808 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.976 -0.348 -1.273 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.101 -1.240 -0.657 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.517 -2.051 0.407 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.108 -1.034 0.722 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.852 -1.810 2.216 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.712 -0.719 1.947 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 15.518 -0.009 -0.522 0.00 0.00 +0.128 C ATOM 31 N LIG 1 14.640 0.004 0.621 0.00 0.00 -0.316 N ATOM 32 H LIG 1 15.035 0.270 1.515 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.481 -0.756 0.616 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.095 -1.364 -0.379 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 -1.002 2.177 1.215 0.00 0.00 +0.029 C ATOM 36 C LIG 1 -1.388 3.677 1.270 0.00 0.00 +0.029 C ATOM 37 C LIG 1 -0.780 1.785 2.709 0.00 0.00 +0.029 C BRANCH 35 38 ATOM 38 C LIG 1 -2.195 1.272 0.697 0.00 0.00 +0.106 C BRANCH 38 39 ATOM 39 N LIG 1 -2.618 1.404 -0.719 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 -3.218 0.136 -1.210 0.00 0.00 +0.103 C ATOM 41 C LIG 1 -4.766 -0.015 -1.127 0.00 0.00 +0.120 C ATOM 42 N LIG 1 -5.346 0.827 -0.067 0.00 0.00 -0.327 N ATOM 43 C LIG 1 -4.970 2.262 -0.166 0.00 0.00 +0.120 C ATOM 44 C LIG 1 -3.628 2.467 -0.917 0.00 0.00 +0.103 C BRANCH 42 45 ATOM 45 C LIG 1 -6.659 0.592 0.366 0.00 0.00 +0.031 A ATOM 46 C LIG 1 -7.529 -0.295 -0.291 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -8.807 -0.468 0.215 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -9.910 -1.290 -0.274 0.00 0.00 +0.255 C ATOM 49 N LIG 1 -10.948 -1.122 0.603 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -10.633 -0.217 1.580 0.00 0.00 +0.254 C ATOM 51 O LIG 1 -11.326 0.196 2.492 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -9.864 -1.964 -1.286 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -9.251 0.191 1.342 0.00 0.00 +0.050 A ATOM 54 C LIG 1 -8.438 1.054 2.035 0.00 0.00 +0.015 A ATOM 55 C LIG 1 -7.141 1.243 1.538 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 -12.288 -1.656 0.420 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -12.988 -0.882 -0.703 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -12.668 0.252 -1.054 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -14.066 -1.509 -1.283 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -14.515 -1.004 -2.036 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -14.458 -2.815 -1.127 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -15.341 -3.299 -1.826 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -13.778 -3.595 -0.025 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -12.331 -3.156 0.138 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 11