REMARK Name = BDB038078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 1.682 2.036 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.511 1.568 2.796 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.421 0.506 2.207 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.455 0.583 0.676 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.965 0.429 0.091 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.091 0.608 1.115 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.097 2.594 3.016 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.864 3.454 4.079 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.120 4.201 4.985 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.549 3.674 4.399 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.519 3.102 3.746 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.807 2.276 2.727 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.072 2.023 2.346 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.439 2.338 2.622 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.021 2.221 3.445 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.672 -0.765 -0.506 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.944 -0.845 -1.824 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.550 -1.321 -2.787 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.621 -0.390 -1.887 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.031 0.308 -0.778 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.745 0.405 0.424 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.197 1.070 1.539 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.924 1.648 1.495 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.238 1.590 0.284 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.776 0.930 -0.832 0.00 0.00 +0.028 A ATOM 26 C LIG 1 10.078 -0.175 0.541 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.884 -0.550 -3.161 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.875 -1.994 -3.685 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.381 0.428 -4.228 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.934 -1.327 -0.503 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.714 -1.263 0.684 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 15.577 -2.891 -1.225 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.388 -2.174 -0.850 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.625 -2.092 -1.519 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 14.077 -1.922 0.469 0.00 0.00 +0.250 C ATOM 36 O LIG 1 14.830 -2.174 1.406 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -1.402 -0.461 0.051 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -2.780 -0.323 0.537 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 -3.670 -1.319 -0.134 0.00 0.00 +0.095 C ATOM 40 C LIG 1 -4.630 -0.186 -0.368 0.00 0.00 +0.027 C ATOM 41 C LIG 1 -5.864 -0.095 0.474 0.00 0.00 +0.116 C ATOM 42 N LIG 1 -6.579 -0.483 -0.720 0.00 0.00 -0.329 N ATOM 43 C LIG 1 -5.479 -0.159 -1.595 0.00 0.00 +0.116 C ATOM 44 C LIG 1 -3.502 0.778 -0.170 0.00 0.00 +0.095 C BRANCH 42 45 ATOM 45 C LIG 1 -7.961 -0.399 -0.975 0.00 0.00 +0.030 A ATOM 46 C LIG 1 -8.877 -0.349 0.087 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -10.223 -0.290 -0.219 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -11.390 -0.247 0.657 0.00 0.00 +0.255 C ATOM 49 N LIG 1 -12.491 -0.180 -0.154 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -12.142 -0.243 -1.476 0.00 0.00 +0.254 C ATOM 51 O LIG 1 -12.856 -0.281 -2.458 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -11.338 -0.264 1.872 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -10.681 -0.286 -1.521 0.00 0.00 +0.050 A ATOM 54 C LIG 1 -9.818 -0.345 -2.594 0.00 0.00 +0.015 A ATOM 55 C LIG 1 -8.448 -0.403 -2.307 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 -13.849 -0.281 0.358 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -14.334 -1.729 0.223 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -13.583 -2.698 0.130 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -15.698 -1.907 0.277 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -16.022 -2.862 0.202 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -16.675 -0.942 0.268 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -17.864 -1.245 0.247 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -16.209 0.494 0.347 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -14.844 0.669 -0.303 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11