REMARK Name = BDB038054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.130 1.095 3.093 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.024 0.018 2.106 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.581 -0.152 1.548 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.519 0.584 2.219 0.00 0.00 -0.298 NA ATOM 5 C LIG 1 -0.243 0.533 3.668 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.093 1.165 4.128 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.710 1.361 3.158 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.930 2.031 4.354 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.499 2.431 4.942 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.813 2.364 5.077 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.560 2.062 4.685 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.412 1.400 3.525 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.459 1.049 2.757 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.823 1.044 2.340 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.620 0.776 2.910 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.774 -1.228 -2.509 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.680 -1.010 -3.530 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.901 -1.281 -4.714 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.459 -0.504 -3.083 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.411 -0.282 -4.066 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.243 -0.132 -1.724 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.286 -0.289 -0.805 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.117 0.099 0.537 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.903 0.623 1.004 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.871 0.778 0.076 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.033 0.405 -1.267 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.557 -0.866 -1.232 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.943 -1.785 -2.997 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.988 -2.064 -2.074 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 15.266 -1.969 -4.008 0.00 0.00 +0.128 C ATOM 31 N LIG 1 14.140 -1.651 -3.167 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.854 -0.678 -3.122 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.191 -2.614 -2.841 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.300 -3.804 -3.131 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 -0.616 1.969 1.694 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 -2.023 2.697 1.764 0.00 0.00 +0.029 C ATOM 37 C LIG 1 -2.360 3.161 3.206 0.00 0.00 +0.029 C ATOM 38 C LIG 1 -1.875 4.027 0.960 0.00 0.00 +0.029 C BRANCH 36 39 ATOM 39 N LIG 1 -3.161 1.935 1.181 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -3.701 0.840 2.017 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -3.998 -0.491 1.285 0.00 0.00 +0.120 C ATOM 42 N LIG 1 -4.773 -0.284 0.050 0.00 0.00 -0.327 N ATOM 43 C LIG 1 -4.296 0.847 -0.784 0.00 0.00 +0.120 C ATOM 44 C LIG 1 -3.004 1.498 -0.221 0.00 0.00 +0.104 C BRANCH 42 45 ATOM 45 C LIG 1 -6.160 -0.474 0.035 0.00 0.00 +0.031 A ATOM 46 C LIG 1 -6.810 -0.702 -1.194 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -8.178 -0.901 -1.197 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -9.098 -1.186 -2.297 0.00 0.00 +0.255 C ATOM 49 N LIG 1 -10.355 -1.267 -1.750 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -10.311 -1.140 -0.387 0.00 0.00 +0.254 C ATOM 51 O LIG 1 -11.205 -1.248 0.429 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -8.764 -1.314 -3.460 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -8.918 -0.877 -0.035 0.00 0.00 +0.050 A ATOM 54 C LIG 1 -8.335 -0.655 1.192 0.00 0.00 +0.015 A ATOM 55 C LIG 1 -6.947 -0.458 1.213 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 -11.521 -1.702 -2.503 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -11.742 -3.197 -2.257 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -10.849 -3.975 -1.919 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -13.015 -3.669 -2.494 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -13.158 -4.647 -2.282 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -14.154 -2.929 -2.684 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -15.267 -3.445 -2.639 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -13.960 -1.462 -2.981 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -12.786 -0.907 -2.187 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11