REMARK Name = BDB038055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.396 2.604 -1.192 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.202 2.820 -2.022 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.054 1.908 -1.545 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.365 0.465 -1.681 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.821 0.211 -1.596 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.614 1.222 -0.732 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.045 4.261 1.532 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.386 5.482 1.577 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.765 6.718 2.715 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.395 5.669 0.650 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.050 4.741 -0.262 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.715 3.575 -0.254 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.704 3.321 0.623 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.136 4.048 2.415 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.971 4.501 3.307 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.701 -0.550 0.381 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.562 -0.662 1.617 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.468 -1.499 1.637 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.288 0.190 2.682 0.00 0.00 -0.308 N ATOM 20 C LIG 1 10.121 0.094 3.871 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.238 1.152 2.629 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.457 1.250 1.471 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.420 2.197 1.391 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.121 3.045 2.462 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.921 2.947 3.607 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.960 2.013 3.696 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.722 0.367 0.337 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 9.019 -1.438 -0.627 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 8.221 -1.464 -1.804 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 10.422 -4.292 -3.094 0.00 0.00 +0.128 C ATOM 31 N LIG 1 9.758 -3.307 -2.284 0.00 0.00 -0.316 N ATOM 32 H LIG 1 10.184 -3.002 -1.411 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 8.719 -2.542 -2.767 0.00 0.00 +0.250 C ATOM 34 O LIG 1 8.217 -2.703 -3.877 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 -0.439 -0.370 -0.781 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -1.393 -1.278 -1.589 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -2.389 -0.453 -2.427 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -3.756 -1.121 -2.548 0.00 0.00 +0.107 C ATOM 39 N LIG 1 -4.321 -1.290 -1.207 0.00 0.00 -0.314 N ATOM 40 C LIG 1 -3.441 -1.724 -0.125 0.00 0.00 +0.107 C ATOM 41 C LIG 1 -2.124 -2.275 -0.672 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -5.699 -1.295 -1.076 0.00 0.00 +0.140 A ATOM 43 N LIG 1 -6.460 -1.245 -2.196 0.00 0.00 -0.236 NA ATOM 44 C LIG 1 -7.811 -1.219 -2.044 0.00 0.00 +0.146 A ATOM 45 C LIG 1 -8.414 -1.246 -0.802 0.00 0.00 +0.143 A ATOM 46 N LIG 1 -7.699 -1.302 0.349 0.00 0.00 -0.245 NA ATOM 47 C LIG 1 -6.349 -1.318 0.169 0.00 0.00 +0.155 A BRANCH 45 48 ATOM 48 C LIG 1 -9.897 -1.191 -0.687 0.00 0.00 +0.264 C ATOM 49 N LIG 1 -10.382 -1.316 0.597 0.00 0.00 -0.299 N ATOM 50 H LIG 1 -9.689 -1.276 1.348 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -10.610 -1.027 -1.669 0.00 0.00 -0.268 OA BRANCH 49 52 ATOM 52 C LIG 1 -11.775 -1.071 0.930 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -11.913 -0.935 2.451 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -10.959 -0.716 3.198 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -13.187 -1.049 2.952 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.267 -0.967 3.957 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -14.244 -1.670 2.337 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.242 -1.994 2.975 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -14.128 -1.889 0.849 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.692 -2.187 0.442 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 45 48 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11