REMARK Name = BDB037975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.527 1.092 -2.195 0.00 0.00 -0.315 N ATOM 2 C LIG 1 2.141 -0.219 -2.452 0.00 0.00 +0.107 C ATOM 3 C LIG 1 1.176 -1.189 -3.138 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.241 -1.062 -2.562 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.759 0.365 -2.793 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.340 1.417 -2.989 0.00 0.00 +0.107 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.538 3.049 -1.184 0.00 0.00 +0.055 A ATOM 8 C LIG 1 4.224 4.264 -1.797 0.00 0.00 +0.080 A ATOM 9 CL LIG 1 5.281 5.623 -1.712 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 3.028 4.365 -2.482 0.00 0.00 +0.134 A ATOM 11 N LIG 1 2.143 3.350 -2.614 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 2.434 2.157 -2.050 0.00 0.00 +0.123 A ATOM 13 C LIG 1 3.616 2.000 -1.316 0.00 0.00 +0.068 A BRANCH 7 14 ATOM 14 N LIG 1 5.747 2.893 -0.468 0.00 0.00 -0.313 N ATOM 15 H LIG 1 6.403 3.654 -0.625 0.00 0.00 +0.152 HD BRANCH 14 24 ATOM 16 C LIG 1 9.611 -0.238 3.083 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.596 -0.734 4.088 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.976 -1.438 5.028 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.263 -0.364 3.913 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.286 -0.840 4.880 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.844 0.459 2.829 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.799 0.923 1.919 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.413 1.740 0.844 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.075 2.105 0.649 0.00 0.00 +0.032 A ATOM 25 C LIG 1 5.128 1.628 1.554 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.505 0.822 2.636 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.202 0.548 2.074 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.909 -0.654 3.310 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.972 -0.163 2.518 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 13.773 -1.172 -0.681 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.425 -0.638 0.611 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.121 -0.113 1.124 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.157 -0.808 1.135 0.00 0.00 +0.250 C ATOM 34 O LIG 1 11.264 -1.397 0.532 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 -1.153 -2.163 -3.155 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -2.474 -2.380 -2.577 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 -3.546 -1.501 -3.050 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -4.870 -1.688 -2.274 0.00 0.00 +0.120 C ATOM 39 N LIG 1 -4.684 -1.408 -0.835 0.00 0.00 -0.327 N ATOM 40 C LIG 1 -3.329 -1.625 -0.295 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -2.532 -2.653 -1.137 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 -5.737 -0.980 -0.040 0.00 0.00 +0.031 A ATOM 43 C LIG 1 -7.075 -1.134 -0.449 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -8.088 -0.679 0.376 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -9.536 -0.692 0.184 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -10.086 -0.142 1.310 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -9.117 0.289 2.178 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -9.248 0.870 3.239 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -10.087 -1.104 -0.821 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -7.833 -0.080 1.590 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -6.547 0.097 2.045 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -5.508 -0.359 1.219 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -11.490 0.206 1.473 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -11.795 1.466 0.657 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -10.941 2.262 0.274 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.128 1.708 0.414 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -13.334 2.548 -0.109 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -14.188 0.865 0.637 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -15.327 1.178 0.300 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.889 -0.425 1.366 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -12.469 -0.902 1.095 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10