REMARK Name = BDB038022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.512 -3.019 0.842 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -0.141 -3.045 0.212 0.00 0.00 +0.294 A ATOM 3 O LIG 1 0.789 -3.581 0.821 0.00 0.00 -0.264 OA ATOM 4 N LIG 1 0.030 -2.440 -1.036 0.00 0.00 -0.305 N ATOM 5 C LIG 1 -1.052 -1.799 -1.714 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -2.314 -1.786 -1.112 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.401 -1.162 -1.746 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -3.257 -0.501 -2.968 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -2.002 -0.552 -3.581 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -0.913 -1.185 -2.964 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -2.517 -2.417 0.188 0.00 0.00 +0.061 A ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 -4.327 0.124 -3.638 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -4.030 0.658 -4.449 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -5.530 0.672 -3.112 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -6.495 1.139 -3.993 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 -6.290 1.149 -5.700 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 -7.647 1.625 -3.425 0.00 0.00 +0.137 A ATOM 18 N LIG 1 -7.868 1.657 -2.096 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 -6.899 1.185 -1.296 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -5.742 0.698 -1.778 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 -7.102 1.188 0.058 0.00 0.00 -0.297 N ATOM 22 C LIG 1 -6.082 0.663 0.962 0.00 0.00 +0.123 C ATOM 23 C LIG 1 -6.709 0.298 2.325 0.00 0.00 +0.103 C ATOM 24 N LIG 1 -7.371 1.431 3.008 0.00 0.00 -0.302 NA ATOM 25 C LIG 1 -8.327 0.942 3.998 0.00 0.00 +0.105 C ATOM 26 C LIG 1 -7.999 2.361 2.045 0.00 0.00 +0.103 C ATOM 27 C LIG 1 -8.297 1.793 0.637 0.00 0.00 +0.123 C ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 1 28 ATOM 28 O LIG 1 -1.604 -3.631 2.081 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.802 -3.495 2.832 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -4.505 -6.617 1.476 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -3.558 -5.623 1.906 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -2.569 -5.849 1.926 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -3.954 -4.385 2.362 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -5.123 -4.016 2.414 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 4 35 ATOM 35 C LIG 1 1.379 -2.438 -1.603 0.00 0.00 +0.129 C BRANCH 35 36 ATOM 36 C LIG 1 2.138 -1.126 -1.387 0.00 0.00 +0.063 C BRANCH 36 37 ATOM 37 C LIG 1 2.356 -0.784 0.086 0.00 0.00 +0.231 C BRANCH 37 38 ATOM 38 O LIG 1 3.052 0.460 0.202 0.00 0.00 -0.492 OA BRANCH 38 39 ATOM 39 C LIG 1 4.418 0.474 0.186 0.00 0.00 +0.121 A ATOM 40 C LIG 1 4.969 1.758 0.290 0.00 0.00 +0.059 A ATOM 41 C LIG 1 6.343 1.872 0.270 0.00 0.00 +0.053 A ATOM 42 C LIG 1 7.197 3.054 0.352 0.00 0.00 +0.255 C ATOM 43 N LIG 1 8.489 2.614 0.236 0.00 0.00 -0.222 N ATOM 44 C LIG 1 8.547 1.248 0.165 0.00 0.00 +0.255 C ATOM 45 O LIG 1 9.520 0.520 0.126 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 6.787 4.191 0.493 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 7.166 0.770 0.156 0.00 0.00 +0.050 A ATOM 48 C LIG 1 6.656 -0.508 0.060 0.00 0.00 +0.017 A ATOM 49 C LIG 1 5.261 -0.650 0.074 0.00 0.00 +0.046 A BRANCH 43 50 ATOM 50 C LIG 1 9.633 3.497 0.402 0.00 0.00 +0.171 C ATOM 51 C LIG 1 10.149 3.408 1.842 0.00 0.00 +0.240 C ATOM 52 O LIG 1 9.496 2.957 2.782 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 11.411 3.921 2.053 0.00 0.00 -0.255 N ATOM 54 H LIG 1 11.753 3.848 3.001 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.361 4.195 1.102 0.00 0.00 +0.219 C ATOM 56 O LIG 1 13.529 4.417 1.411 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 11.882 4.252 -0.331 0.00 0.00 +0.098 C ATOM 58 C LIG 1 10.777 3.235 -0.575 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12