REMARK Name = BDB038070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.589 0.740 1.518 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.999 -0.152 0.439 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.090 -0.272 -0.662 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.500 -0.381 -0.217 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -1.596 -0.382 1.253 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.829 0.814 1.854 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.585 2.586 2.139 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.116 3.660 2.882 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.130 4.920 3.466 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.768 3.674 3.138 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.920 2.722 2.707 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.432 1.720 1.974 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.742 1.632 1.691 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.979 2.479 1.902 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.376 3.393 1.709 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.231 -0.033 0.093 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.808 -1.477 0.194 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.683 -2.344 0.148 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.442 -1.760 0.321 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.515 -0.719 0.677 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.958 0.609 0.699 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.090 1.651 1.074 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.759 1.408 1.436 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.331 0.083 1.433 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.187 -0.963 1.052 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.334 0.933 0.338 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.000 -3.172 0.271 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.258 -3.891 1.595 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.585 -3.966 -0.908 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.557 0.168 -0.243 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.086 1.481 -0.168 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.060 -0.420 1.065 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.428 0.668 0.190 0.00 0.00 -0.316 N ATOM 34 H LIG 1 15.382 0.709 -0.147 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.583 1.510 -0.477 0.00 0.00 +0.250 C ATOM 36 O LIG 1 14.061 2.324 -1.270 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 -2.239 -1.471 -0.862 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -3.660 -1.082 -1.329 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -3.647 0.066 -2.364 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.907 0.935 -2.310 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -6.072 0.082 -2.039 0.00 0.00 -0.328 N ATOM 42 C LIG 1 -6.064 -0.560 -0.715 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -4.635 -0.763 -0.192 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -7.284 0.332 -2.694 0.00 0.00 +0.066 A ATOM 45 C LIG 1 -8.558 0.175 -2.095 0.00 0.00 +0.156 A ATOM 46 F LIG 1 -8.640 -0.230 -0.815 0.00 0.00 -0.203 F ATOM 47 C LIG 1 -9.754 0.439 -2.784 0.00 0.00 +0.074 A ATOM 48 C LIG 1 -9.697 0.853 -4.119 0.00 0.00 +0.016 A ATOM 49 C LIG 1 -8.468 0.980 -4.753 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -7.288 0.715 -4.051 0.00 0.00 +0.026 A BRANCH 47 51 ATOM 51 C LIG 1 -11.100 0.310 -2.154 0.00 0.00 +0.247 C ATOM 52 N LIG 1 -11.165 -0.201 -0.877 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -10.328 -0.638 -0.500 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -12.105 0.646 -2.774 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -12.441 -0.511 -0.242 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -12.167 -1.432 0.952 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -11.700 -2.562 0.819 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -12.319 -0.887 2.203 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -12.050 -1.496 2.965 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -12.266 0.449 2.501 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -11.967 0.826 3.630 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -12.501 1.412 1.364 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -13.210 0.733 0.202 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12