REMARK Name = BDB038052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.879 3.162 1.316 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.506 3.602 1.030 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.449 2.392 1.030 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.124 1.366 0.001 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.296 1.454 -0.412 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.281 1.887 0.698 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.067 2.980 4.154 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.305 3.571 5.154 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.863 3.780 6.768 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.063 4.021 4.783 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.572 3.906 3.534 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.344 3.306 2.617 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.573 2.838 2.906 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.361 2.485 4.485 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.771 3.068 5.210 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 7.668 -0.652 -0.295 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.107 -0.643 0.167 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.966 -1.160 -0.552 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.396 -0.044 1.391 0.00 0.00 -0.308 N ATOM 20 C LIG 1 10.778 -0.039 1.844 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.389 0.575 2.186 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.065 0.572 1.734 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.055 1.197 2.487 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.338 1.861 3.683 0.00 0.00 +0.033 A ATOM 25 C LIG 1 7.659 1.816 4.148 0.00 0.00 +0.025 A ATOM 26 C LIG 1 8.672 1.192 3.409 0.00 0.00 +0.028 A ATOM 27 C LIG 1 6.725 -0.077 0.470 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 7.449 -1.273 -1.510 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 6.138 -1.265 -2.058 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 7.519 -3.058 -5.123 0.00 0.00 +0.128 C ATOM 31 N LIG 1 7.321 -2.488 -3.817 0.00 0.00 -0.316 N ATOM 32 H LIG 1 8.131 -2.270 -3.239 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 6.117 -1.944 -3.429 0.00 0.00 +0.250 C ATOM 34 O LIG 1 5.096 -1.993 -4.112 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 -0.525 0.034 0.478 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -0.598 -1.050 -0.627 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -1.426 -0.624 -1.849 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -2.916 -0.521 -1.527 0.00 0.00 +0.107 C ATOM 39 N LIG 1 -3.400 -1.810 -0.998 0.00 0.00 -0.314 N ATOM 40 C LIG 1 -2.689 -2.265 0.210 0.00 0.00 +0.107 C ATOM 41 C LIG 1 -1.185 -2.362 -0.069 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -4.803 -1.773 -0.797 0.00 0.00 +0.144 A ATOM 43 N LIG 1 -5.349 -1.819 0.438 0.00 0.00 -0.133 NA ATOM 44 N LIG 1 -6.716 -1.733 0.627 0.00 0.00 -0.143 NA ATOM 45 C LIG 1 -7.534 -1.628 -0.440 0.00 0.00 +0.148 A ATOM 46 C LIG 1 -7.030 -1.610 -1.728 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -5.647 -1.689 -1.902 0.00 0.00 +0.048 A BRANCH 45 48 ATOM 48 C LIG 1 -8.994 -1.493 -0.139 0.00 0.00 +0.265 C ATOM 49 N LIG 1 -9.876 -1.798 -1.169 0.00 0.00 -0.299 N ATOM 50 H LIG 1 -9.548 -2.484 -1.842 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -9.386 -1.135 0.967 0.00 0.00 -0.268 OA BRANCH 49 52 ATOM 52 C LIG 1 -11.318 -1.810 -0.923 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -11.972 -2.467 -2.145 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.672 -3.603 -2.511 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.788 -1.678 -2.914 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.141 -2.134 -3.746 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -12.610 -0.328 -3.072 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -12.938 0.230 -4.114 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -11.904 0.401 -1.954 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -11.915 -0.422 -0.675 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 45 48 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11