REMARK Name = BDB038025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.305 2.529 0.635 0.00 0.00 -0.300 N ATOM 2 C LIG 1 2.511 1.103 0.882 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.202 0.402 1.262 0.00 0.00 +0.022 C ATOM 4 C LIG 1 0.040 0.932 0.420 0.00 0.00 -0.006 C ATOM 5 C LIG 1 -0.146 2.445 0.643 0.00 0.00 +0.022 C ATOM 6 C LIG 1 1.109 3.154 1.175 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.773 3.384 0.248 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.765 4.755 0.464 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.176 5.734 0.374 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.544 5.314 0.741 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.397 4.610 0.811 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.469 3.288 0.599 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.631 2.668 0.327 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 7.008 2.735 -0.021 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.585 3.325 -0.614 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.173 -2.055 -2.156 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.373 -3.138 -1.471 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.710 -4.314 -1.624 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.291 -2.755 -0.683 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.507 -3.796 -0.037 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.943 -1.386 -0.491 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.706 -0.395 -1.117 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.381 0.963 -0.947 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.281 1.361 -0.175 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.550 0.363 0.470 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.867 -0.992 0.310 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.841 -0.769 -1.958 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.218 -2.510 -2.942 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.108 -1.577 -3.536 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.428 -1.447 -0.533 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.578 -1.868 -1.615 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.074 -2.747 -1.526 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.090 -0.965 -2.538 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.423 0.216 -2.585 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 -1.258 0.131 0.606 0.00 0.00 +0.031 C BRANCH 35 36 ATOM 36 C LIG 1 -1.779 0.033 2.038 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 O LIG 1 -2.936 -0.803 2.039 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.172 -0.196 2.484 0.00 0.00 +0.153 C ATOM 39 C LIG 1 -5.432 -1.075 2.377 0.00 0.00 +0.138 C ATOM 40 N LIG 1 -6.125 0.091 1.898 0.00 0.00 -0.325 N ATOM 41 C LIG 1 -4.904 0.728 1.491 0.00 0.00 +0.138 C BRANCH 40 42 ATOM 42 C LIG 1 -7.367 0.124 1.231 0.00 0.00 +0.031 A ATOM 43 C LIG 1 -8.294 -0.917 1.398 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -9.499 -0.827 0.728 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -10.632 -1.748 0.697 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -11.576 -1.182 -0.118 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -11.148 0.013 -0.625 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -11.727 0.777 -1.371 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -10.662 -2.816 1.276 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -9.812 0.246 -0.081 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -8.939 1.296 -0.263 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -7.709 1.226 0.406 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -12.864 -1.802 -0.397 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -13.986 -0.872 0.062 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -14.035 -0.400 1.197 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -14.937 -0.543 -0.870 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -15.672 0.070 -0.542 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -14.804 -0.584 -2.234 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -15.622 -0.025 -2.961 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.587 -1.285 -2.786 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -13.036 -2.321 -1.823 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12