REMARK Name = BDB038111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.528 -0.171 -2.742 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.172 -0.270 -3.293 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.443 1.138 -3.474 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.460 1.928 -2.215 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 -0.947 2.025 -1.738 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.637 0.656 -1.535 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.066 -2.569 -1.884 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.670 -3.690 -2.597 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.556 -5.162 -2.613 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.514 -3.560 -3.328 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.787 -2.426 -3.381 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.220 -1.377 -2.665 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.333 -1.434 -1.912 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.252 -2.625 -1.102 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.980 -3.110 -1.618 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -9.650 0.728 1.537 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.758 1.507 2.476 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.273 2.314 3.253 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.387 1.271 2.423 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -6.524 2.039 3.307 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -6.819 0.302 1.547 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -7.664 -0.447 0.721 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.132 -1.421 -0.142 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.752 -1.644 -0.223 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -4.918 -0.896 0.611 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -5.441 0.064 1.486 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.105 -0.202 0.735 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -10.993 1.056 1.601 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -11.924 0.375 0.772 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -12.612 -2.362 3.308 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -12.400 -1.100 2.649 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -12.018 -0.326 3.186 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -12.265 -1.025 1.278 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -12.426 -1.977 0.520 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 1.006 3.287 -2.432 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 C LIG 1 2.479 3.511 -2.010 0.00 0.00 +0.127 C ATOM 37 C LIG 1 2.740 3.138 -0.543 0.00 0.00 +0.060 C ATOM 38 C LIG 1 3.633 1.908 -0.409 0.00 0.00 +0.108 C ATOM 39 N LIG 1 4.905 2.123 -1.112 0.00 0.00 -0.330 N ATOM 40 C LIG 1 4.882 2.926 -2.341 0.00 0.00 +0.108 C ATOM 41 C LIG 1 3.492 2.884 -2.965 0.00 0.00 +0.060 C ATOM 42 F LIG 1 2.675 4.878 -2.096 0.00 0.00 -0.240 F BRANCH 39 43 ATOM 43 C LIG 1 6.102 1.619 -0.619 0.00 0.00 +0.030 A ATOM 44 C LIG 1 6.130 0.503 0.240 0.00 0.00 +0.037 A ATOM 45 C LIG 1 7.351 0.044 0.703 0.00 0.00 +0.051 A ATOM 46 C LIG 1 7.669 -1.083 1.578 0.00 0.00 +0.255 C ATOM 47 N LIG 1 9.029 -1.081 1.745 0.00 0.00 -0.222 N ATOM 48 C LIG 1 9.620 -0.102 0.996 0.00 0.00 +0.254 C ATOM 49 O LIG 1 10.802 0.149 0.860 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 6.845 -1.867 2.007 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 8.542 0.637 0.345 0.00 0.00 +0.050 A ATOM 52 C LIG 1 8.580 1.727 -0.493 0.00 0.00 +0.015 A ATOM 53 C LIG 1 7.350 2.208 -0.967 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 9.736 -2.081 2.533 0.00 0.00 +0.171 C ATOM 55 C LIG 1 10.679 -1.387 3.514 0.00 0.00 +0.240 C ATOM 56 O LIG 1 10.280 -0.592 4.365 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 12.021 -1.631 3.359 0.00 0.00 -0.255 N ATOM 58 H LIG 1 12.631 -1.142 4.001 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 12.655 -2.200 2.283 0.00 0.00 +0.219 C ATOM 60 O LIG 1 13.881 -2.196 2.204 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 11.781 -2.786 1.199 0.00 0.00 +0.098 C ATOM 62 C LIG 1 10.415 -3.184 1.725 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 39 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10