REMARK Name = BDB061402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.883 0.638 0.043 0.00 0.00 -0.371 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.844 -0.193 -0.474 0.00 0.00 +0.160 C BRANCH 2 3 ATOM 3 C LIG 1 -0.338 -0.378 0.477 0.00 0.00 +0.028 C BRANCH 3 4 ATOM 4 C LIG 1 -0.914 0.915 1.058 0.00 0.00 +0.004 C BRANCH 4 5 ATOM 5 C LIG 1 -1.462 1.871 -0.009 0.00 0.00 +0.028 C BRANCH 5 6 ATOM 6 C LIG 1 -2.266 3.013 0.610 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 O LIG 1 -3.447 2.468 1.195 0.00 0.00 -0.378 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.217 3.420 1.940 0.00 0.00 +0.178 C BRANCH 8 9 ATOM 9 C LIG 1 -5.085 4.298 1.033 0.00 0.00 +0.132 C BRANCH 9 10 ATOM 10 N LIG 1 -5.982 3.509 0.208 0.00 0.00 -0.313 N ATOM 11 H LIG 1 -5.585 3.075 -0.615 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -7.140 2.963 0.725 0.00 0.00 +0.216 C ATOM 13 O LIG 1 -7.538 3.183 1.864 0.00 0.00 -0.276 OA BRANCH 12 14 ATOM 14 C LIG 1 -7.815 2.007 -0.235 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -9.207 1.590 0.251 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -10.228 2.659 0.008 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -11.528 2.539 0.474 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -12.094 3.781 0.209 0.00 0.00 +0.135 A ATOM 19 N LIG 1 -11.220 4.534 -0.431 0.00 0.00 -0.134 NA ATOM 20 C LIG 1 -13.487 4.199 0.496 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -12.029 1.380 1.079 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -13.280 1.485 2.207 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -13.164 -0.171 2.592 0.00 0.00 -0.008 A ATOM 24 C LIG 1 -12.186 -0.816 1.845 0.00 0.00 -0.029 A ATOM 25 C LIG 1 -11.830 -2.262 2.022 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -14.055 -0.746 3.647 0.00 0.00 +0.052 C ATOM 27 C LIG 1 -11.569 0.087 0.881 0.00 0.00 +0.035 A ATOM 28 C LIG 1 -10.627 -0.295 -0.186 0.00 0.00 +0.076 C ATOM 29 N LIG 1 -10.056 3.831 -0.561 0.00 0.00 -0.132 NA ATOM 30 N LIG 1 -9.570 0.375 -0.489 0.00 0.00 -0.271 NA BRANCH 28 31 ATOM 31 C LIG 1 -10.932 -1.509 -1.001 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -9.873 -2.325 -1.423 0.00 0.00 +0.011 A ATOM 33 C LIG 1 -10.127 -3.454 -2.205 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -11.437 -3.760 -2.573 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -11.749 -5.148 -3.541 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -12.495 -2.947 -2.169 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -12.244 -1.816 -1.387 0.00 0.00 +0.011 A ENDBRANCH 28 31 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 C LIG 1 2.648 0.047 1.088 0.00 0.00 +0.255 C BRANCH 38 41 ATOM 39 N LIG 1 4.002 -1.029 -0.643 0.00 0.00 -0.302 N ATOM 40 H LIG 1 3.759 -0.194 -1.175 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 3.628 -1.062 0.678 0.00 0.00 +0.239 C ATOM 42 O LIG 1 4.051 -1.892 1.478 0.00 0.00 -0.273 OA BRANCH 39 43 ATOM 43 C LIG 1 5.007 -1.930 -1.211 0.00 0.00 +0.164 C BRANCH 43 46 ATOM 44 C LIG 1 7.953 -2.542 -0.623 0.00 0.00 +0.164 C ATOM 45 N LIG 1 7.470 -1.434 -1.462 0.00 0.00 -0.286 N ATOM 46 C LIG 1 6.174 -1.026 -1.680 0.00 0.00 +0.237 C ATOM 47 O LIG 1 5.948 0.047 -2.251 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 8.584 -0.746 -2.105 0.00 0.00 +0.140 C ATOM 49 C LIG 1 9.848 -1.460 -1.619 0.00 0.00 +0.134 C ATOM 50 C LIG 1 9.333 -2.839 -1.208 0.00 0.00 +0.065 C BRANCH 44 53 ATOM 51 N LIG 1 7.780 -0.852 1.166 0.00 0.00 -0.310 N ATOM 52 H LIG 1 7.537 -0.246 0.394 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 8.107 -2.157 0.868 0.00 0.00 +0.234 C ATOM 54 O LIG 1 8.546 -2.950 1.699 0.00 0.00 -0.274 OA BRANCH 51 55 ATOM 55 C LIG 1 8.221 -0.224 2.389 0.00 0.00 +0.139 C BRANCH 55 59 ATOM 56 C LIG 1 12.131 1.411 1.525 0.00 0.00 -0.010 A ATOM 57 C LIG 1 10.979 2.171 1.286 0.00 0.00 +0.009 A ATOM 58 C LIG 1 9.714 1.662 1.599 0.00 0.00 +0.006 A ATOM 59 C LIG 1 9.584 0.386 2.164 0.00 0.00 -0.030 A ATOM 60 C LIG 1 10.739 -0.365 2.425 0.00 0.00 +0.006 A ATOM 61 C LIG 1 12.000 0.144 2.109 0.00 0.00 +0.009 A BRANCH 56 64 ATOM 62 C LIG 1 14.159 0.192 -0.656 0.00 0.00 +0.067 C ATOM 63 C LIG 1 14.348 1.391 0.204 0.00 0.00 +0.053 A ATOM 64 C LIG 1 13.448 1.903 1.131 0.00 0.00 +0.042 A ATOM 65 S LIG 1 14.103 3.317 1.853 0.00 0.00 -0.075 S ATOM 66 C LIG 1 15.514 3.134 0.900 0.00 0.00 +0.156 A ATOM 67 N LIG 1 15.529 2.110 0.077 0.00 0.00 -0.252 NA ENDBRANCH 56 64 ENDBRANCH 55 59 ENDBRANCH 51 55 ENDBRANCH 44 53 BRANCH 49 68 ATOM 68 O LIG 1 10.829 -1.595 -2.635 0.00 0.00 -0.390 OA ATOM 69 H LIG 1 11.116 -0.703 -2.896 0.00 0.00 +0.210 HD ENDBRANCH 49 68 ENDBRANCH 43 46 BRANCH 43 70 ATOM 70 C LIG 1 4.413 -2.807 -2.361 0.00 0.00 -0.011 C ATOM 71 C LIG 1 5.492 -3.708 -2.993 0.00 0.00 +0.013 C ATOM 72 C LIG 1 3.318 -3.731 -1.782 0.00 0.00 +0.013 C ATOM 73 C LIG 1 3.783 -1.958 -3.483 0.00 0.00 +0.013 C ENDBRANCH 43 70 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 22