REMARK Name = BDB031203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.355 0.551 -0.376 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -1.153 -0.464 0.198 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.525 -1.429 0.990 0.00 0.00 +0.032 A ATOM 4 C LIG 1 0.861 -1.401 1.226 0.00 0.00 -0.027 A ATOM 5 C LIG 1 1.484 -2.463 2.092 0.00 0.00 +0.046 C ATOM 6 C LIG 1 1.650 -0.386 0.653 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.026 0.582 -0.150 0.00 0.00 +0.071 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 3.043 -0.389 0.882 0.00 0.00 -0.329 N ATOM 9 C LIG 1 3.784 -0.900 -0.275 0.00 0.00 +0.106 C ATOM 10 C LIG 1 5.241 -1.141 0.122 0.00 0.00 +0.038 C ATOM 11 C LIG 1 5.904 0.139 0.688 0.00 0.00 +0.060 C ATOM 12 C LIG 1 5.022 0.664 1.847 0.00 0.00 +0.038 C ATOM 13 C LIG 1 3.574 0.872 1.406 0.00 0.00 +0.106 C BRANCH 11 14 ATOM 14 N LIG 1 7.303 -0.082 1.159 0.00 0.00 -0.297 NA ATOM 15 C LIG 1 8.010 1.184 1.484 0.00 0.00 +0.100 C ATOM 16 C LIG 1 8.425 2.029 0.252 0.00 0.00 +0.099 C ATOM 17 N LIG 1 9.190 1.301 -0.781 0.00 0.00 -0.303 NA ATOM 18 C LIG 1 10.588 1.131 -0.382 0.00 0.00 +0.105 C ATOM 19 C LIG 1 8.549 -0.001 -1.058 0.00 0.00 +0.099 C ATOM 20 C LIG 1 8.165 -0.814 0.202 0.00 0.00 +0.100 C ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 22 ATOM 21 C LIG 1 -0.295 2.516 -1.739 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -1.045 1.461 -1.150 0.00 0.00 -0.493 OA ENDBRANCH 1 22 BRANCH 2 23 ATOM 23 N LIG 1 -2.531 -0.452 -0.067 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -2.830 0.325 -0.644 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.608 -1.248 0.290 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -4.796 -0.850 -0.195 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 -5.902 -1.562 0.104 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -5.826 -2.700 0.893 0.00 0.00 +0.076 A ATOM 29 BR LIG 1 -7.327 -3.743 1.365 0.00 0.00 -0.045 Br ATOM 30 C LIG 1 -4.575 -3.040 1.346 0.00 0.00 +0.133 A ATOM 31 N LIG 1 -3.465 -2.335 1.060 0.00 0.00 -0.221 NA BRANCH 27 32 ATOM 32 N LIG 1 -7.156 -1.159 -0.423 0.00 0.00 -0.298 N ATOM 33 H LIG 1 -7.894 -1.356 0.234 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -7.423 -0.192 -1.411 0.00 0.00 +0.043 A ATOM 35 C LIG 1 -8.522 0.690 -1.335 0.00 0.00 +0.035 A ATOM 36 C LIG 1 -8.713 1.632 -2.369 0.00 0.00 +0.051 A ATOM 37 C LIG 1 -7.840 1.708 -3.445 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -8.049 2.614 -4.409 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -6.756 0.858 -3.528 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -6.551 -0.081 -2.517 0.00 0.00 +0.027 A BRANCH 35 41 ATOM 41 P LIG 1 -9.708 0.758 -0.015 0.00 0.00 +0.112 P ATOM 42 O LIG 1 -10.716 1.878 -0.120 0.00 0.00 -0.317 OA ATOM 43 C LIG 1 -8.881 0.884 1.576 0.00 0.00 +0.086 C ATOM 44 C LIG 1 -10.603 -0.799 0.084 0.00 0.00 +0.086 C ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 23 25 ENDBRANCH 2 23 TORSDOF 8