REMARK Name = BDB038058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.377 0.685 -2.120 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.007 0.639 -2.611 0.00 0.00 +0.126 C ATOM 3 C LIG 1 1.033 0.912 -1.468 0.00 0.00 +0.071 C ATOM 4 C LIG 1 2.458 0.862 -2.023 0.00 0.00 +0.026 C ATOM 5 N LIG 1 0.826 0.083 -0.235 0.00 0.00 -0.294 NA ATOM 6 C LIG 1 -0.579 0.342 0.209 0.00 0.00 +0.071 C ATOM 7 C LIG 1 -0.920 -0.286 1.566 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -1.648 -0.015 -0.858 0.00 0.00 +0.126 C ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 -4.570 0.053 -3.651 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -4.290 0.214 -5.000 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 -5.473 0.062 -6.238 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 -2.990 0.526 -5.311 0.00 0.00 +0.137 A ATOM 13 N LIG 1 -2.017 0.676 -4.390 0.00 0.00 -0.221 NA ATOM 14 C LIG 1 -2.349 0.502 -3.101 0.00 0.00 +0.220 A ATOM 15 N LIG 1 -3.600 0.187 -2.722 0.00 0.00 -0.198 NA BRANCH 9 16 ATOM 16 N LIG 1 -5.894 -0.286 -3.256 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -6.558 0.236 -3.821 0.00 0.00 +0.154 HD BRANCH 16 26 ATOM 18 C LIG 1 -10.207 -0.518 1.087 0.00 0.00 +0.186 A ATOM 19 C LIG 1 -9.341 -1.085 2.188 0.00 0.00 +0.293 A ATOM 20 O LIG 1 -9.824 -1.224 3.313 0.00 0.00 -0.264 OA ATOM 21 N LIG 1 -8.024 -1.420 1.880 0.00 0.00 -0.308 N ATOM 22 C LIG 1 -7.194 -1.986 2.932 0.00 0.00 +0.152 C ATOM 23 C LIG 1 -7.464 -1.174 0.593 0.00 0.00 +0.052 A ATOM 24 C LIG 1 -8.264 -0.601 -0.400 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.728 -0.316 -1.668 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -6.384 -0.577 -1.967 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -5.609 -1.194 -0.982 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -6.134 -1.479 0.284 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -9.666 -0.298 -0.123 0.00 0.00 +0.061 A BRANCH 18 30 ATOM 30 O LIG 1 -11.517 -0.260 1.449 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.402 0.325 0.505 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -11.411 3.897 1.332 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -11.816 2.518 1.397 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -11.558 1.972 2.216 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.132 1.810 0.255 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.214 2.312 -0.862 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 16 26 ENDBRANCH 9 16 ENDBRANCH 1 14 BRANCH 5 37 ATOM 37 C LIG 1 1.127 -1.349 -0.431 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 2.548 -1.718 0.044 0.00 0.00 +0.006 C ATOM 39 C LIG 1 2.785 -1.376 1.531 0.00 0.00 +0.024 C ATOM 40 C LIG 1 3.754 -2.343 2.214 0.00 0.00 +0.105 C ATOM 41 N LIG 1 4.798 -2.777 1.285 0.00 0.00 -0.330 N ATOM 42 C LIG 1 4.330 -3.502 0.090 0.00 0.00 +0.105 C ATOM 43 C LIG 1 2.852 -3.204 -0.208 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 6.041 -2.156 1.237 0.00 0.00 +0.032 A ATOM 45 C LIG 1 6.299 -0.922 1.848 0.00 0.00 +0.062 A ATOM 46 C LIG 1 7.555 -0.311 1.769 0.00 0.00 +0.137 A ATOM 47 F LIG 1 7.708 0.881 2.369 0.00 0.00 -0.205 F ATOM 48 C LIG 1 8.609 -0.910 1.086 0.00 0.00 +0.072 A ATOM 49 C LIG 1 8.385 -2.153 0.490 0.00 0.00 +0.018 A ATOM 50 C LIG 1 7.123 -2.761 0.573 0.00 0.00 +0.024 A BRANCH 48 51 ATOM 51 C LIG 1 9.953 -0.282 0.947 0.00 0.00 +0.247 C ATOM 52 N LIG 1 10.151 0.941 1.549 0.00 0.00 -0.300 N ATOM 53 H LIG 1 9.450 1.266 2.211 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 10.833 -0.850 0.308 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 11.462 1.578 1.576 0.00 0.00 +0.160 C ATOM 56 C LIG 1 11.428 2.692 2.627 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.297 2.463 3.829 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 11.386 3.983 2.162 0.00 0.00 -0.255 N ATOM 59 H LIG 1 11.278 4.693 2.874 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 11.019 4.379 0.901 0.00 0.00 +0.219 C ATOM 61 O LIG 1 10.648 5.529 0.686 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 11.015 3.318 -0.172 0.00 0.00 +0.098 C ATOM 63 C LIG 1 11.889 2.135 0.217 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 48 51 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11