REMARK Name = BDB038237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.207 3.083 0.481 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -0.951 3.063 1.315 0.00 0.00 +0.294 A ATOM 3 O LIG 1 -0.118 3.962 1.165 0.00 0.00 -0.264 OA ATOM 4 N LIG 1 -0.779 2.025 2.230 0.00 0.00 -0.302 N ATOM 5 C LIG 1 -1.703 0.940 2.316 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -2.848 0.960 1.509 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.782 -0.089 1.567 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -3.592 -1.192 2.401 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -2.460 -1.193 3.222 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -1.524 -0.151 3.174 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -3.086 2.076 0.598 0.00 0.00 +0.061 A ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 -4.522 -2.243 2.514 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -4.193 -3.007 3.096 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -5.457 -2.733 1.561 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -6.383 -3.686 1.959 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 -6.431 -4.355 3.542 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 -7.276 -4.096 1.001 0.00 0.00 +0.137 A ATOM 18 N LIG 1 -7.282 -3.626 -0.261 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 -6.359 -2.707 -0.588 0.00 0.00 +0.219 A ATOM 20 N LIG 1 -5.458 -2.249 0.300 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 -6.316 -2.236 -1.899 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -5.589 -0.991 -2.082 0.00 0.00 +0.132 C ATOM 23 C LIG 1 -7.556 -2.392 -2.644 0.00 0.00 +0.132 C ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 1 24 ATOM 24 O LIG 1 -2.333 4.172 -0.359 0.00 0.00 -0.477 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.466 4.249 -1.215 0.00 0.00 +0.324 C BRANCH 25 29 ATOM 26 C LIG 1 -1.996 7.419 -2.726 0.00 0.00 +0.128 C ATOM 27 N LIG 1 -2.193 6.161 -2.057 0.00 0.00 -0.316 N ATOM 28 H LIG 1 -1.540 5.877 -1.330 0.00 0.00 +0.148 HD ATOM 29 C LIG 1 -3.405 5.505 -2.084 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -4.361 5.869 -2.764 0.00 0.00 -0.272 OA ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 4 31 ATOM 31 C LIG 1 0.448 2.057 3.033 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 1.659 1.471 2.294 0.00 0.00 +0.250 C BRANCH 32 33 ATOM 33 O LIG 1 1.536 0.046 2.252 0.00 0.00 -0.490 OA BRANCH 33 34 ATOM 34 C LIG 1 2.461 -0.639 1.514 0.00 0.00 +0.121 A ATOM 35 C LIG 1 3.620 -0.095 0.955 0.00 0.00 +0.059 A ATOM 36 C LIG 1 4.440 -0.953 0.245 0.00 0.00 +0.053 A ATOM 37 C LIG 1 5.706 -0.695 -0.437 0.00 0.00 +0.255 C ATOM 38 N LIG 1 6.092 -1.875 -1.011 0.00 0.00 -0.222 N ATOM 39 C LIG 1 5.228 -2.890 -0.698 0.00 0.00 +0.255 C ATOM 40 O LIG 1 5.294 -4.068 -0.993 0.00 0.00 -0.270 OA ATOM 41 O LIG 1 6.271 0.382 -0.437 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 4.149 -2.295 0.088 0.00 0.00 +0.050 A ATOM 43 C LIG 1 3.018 -2.862 0.633 0.00 0.00 +0.017 A ATOM 44 C LIG 1 2.169 -2.014 1.354 0.00 0.00 +0.046 A BRANCH 38 45 ATOM 45 C LIG 1 7.371 -2.107 -1.665 0.00 0.00 +0.171 C ATOM 46 C LIG 1 8.476 -2.170 -0.605 0.00 0.00 +0.240 C ATOM 47 O LIG 1 8.277 -2.435 0.579 0.00 0.00 -0.273 OA ATOM 48 N LIG 1 9.758 -1.973 -1.069 0.00 0.00 -0.255 N ATOM 49 H LIG 1 10.492 -2.026 -0.375 0.00 0.00 +0.158 HD ATOM 50 C LIG 1 10.147 -1.564 -2.321 0.00 0.00 +0.219 C ATOM 51 O LIG 1 11.329 -1.356 -2.580 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 9.059 -1.448 -3.364 0.00 0.00 +0.098 C ATOM 53 C LIG 1 7.726 -1.076 -2.733 0.00 0.00 +0.041 C ENDBRANCH 38 45 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 11