REMARK Name = BDB038233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.314 1.819 1.927 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.348 2.874 1.606 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.934 2.267 1.030 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.626 1.347 -0.160 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.382 0.270 0.256 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.650 0.898 0.835 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.716 2.191 3.082 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.590 3.176 4.050 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.916 3.785 4.960 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.326 3.683 4.231 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.249 3.271 3.536 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.429 2.298 2.626 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.638 1.756 2.395 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.998 1.621 2.841 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.717 2.329 2.954 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 9.832 -1.176 -1.006 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.884 -2.234 -1.518 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.258 -2.941 -2.457 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.625 -2.361 -0.910 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.178 -1.401 0.063 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.053 -0.381 0.464 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.649 0.599 1.392 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.358 0.611 1.929 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.507 -0.429 1.563 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.902 -1.411 0.640 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.408 -0.314 -0.073 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 6.720 -3.427 -1.401 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.341 -4.830 -1.340 0.00 0.00 +0.030 C ATOM 29 C LIG 1 6.178 -3.111 -2.799 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.090 -1.190 -1.581 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.015 -0.155 -1.311 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.729 0.600 1.244 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.864 0.612 0.090 0.00 0.00 -0.316 N ATOM 34 H LIG 1 14.236 0.986 -0.774 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.766 -0.229 0.028 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.418 -0.936 0.969 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 -1.874 0.773 -0.872 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -2.469 -0.478 -0.360 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 -3.109 -0.345 0.961 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -4.312 0.630 1.009 0.00 0.00 +0.120 C ATOM 41 N LIG 1 -5.165 0.513 -0.199 0.00 0.00 -0.325 N ATOM 42 C LIG 1 -4.989 -0.743 -0.950 0.00 0.00 +0.120 C ATOM 43 C LIG 1 -3.497 -0.972 -1.321 0.00 0.00 +0.103 C BRANCH 41 44 ATOM 44 C LIG 1 -6.445 1.079 -0.077 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -7.649 0.397 -0.344 0.00 0.00 +0.157 A ATOM 46 F LIG 1 -7.609 -0.901 -0.695 0.00 0.00 -0.203 F ATOM 47 C LIG 1 -8.896 1.023 -0.216 0.00 0.00 +0.077 A ATOM 48 C LIG 1 -8.958 2.370 0.173 0.00 0.00 +0.061 A ATOM 49 C LIG 1 -7.791 3.077 0.438 0.00 0.00 +0.123 A ATOM 50 C LIG 1 -6.556 2.429 0.312 0.00 0.00 +0.071 A BRANCH 47 51 ATOM 51 C LIG 1 -10.188 0.319 -0.464 0.00 0.00 +0.248 C ATOM 52 N LIG 1 -10.148 -1.021 -0.768 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -9.265 -1.524 -0.704 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -11.249 0.933 -0.378 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -11.362 -1.813 -0.884 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -11.024 -3.299 -0.718 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -9.957 -3.701 -0.255 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -12.002 -4.178 -1.113 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -11.775 -5.158 -1.007 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -13.017 -3.915 -1.997 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -13.661 -4.828 -2.505 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -13.312 -2.459 -2.282 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -12.046 -1.614 -2.232 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 BRANCH 49 64 ATOM 64 O LIG 1 -7.717 4.385 0.824 0.00 0.00 -0.495 OA ATOM 65 C LIG 1 -8.946 5.087 0.968 0.00 0.00 +0.277 C ENDBRANCH 49 64 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13