REMARK Name = BDB004192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 2.151 0.625 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.072 1.395 1.892 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.136 0.390 2.351 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 2.350 1.066 2.997 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 3.424 0.077 3.460 0.00 0.00 +0.002 C BRANCH 5 6 ATOM 6 C LIG 1 4.072 -0.762 2.354 0.00 0.00 +0.019 C BRANCH 6 7 ATOM 7 C LIG 1 4.692 0.077 1.238 0.00 0.00 +0.104 C BRANCH 7 9 ATOM 8 C LIG 1 6.712 -1.098 0.417 0.00 0.00 +0.215 C ATOM 9 N LIG 1 5.383 -0.752 0.274 0.00 0.00 -0.315 N ATOM 10 H LIG 1 4.851 -1.154 -0.489 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 7.402 -0.734 1.363 0.00 0.00 -0.276 OA BRANCH 8 12 ATOM 12 C LIG 1 7.196 -2.020 -0.681 0.00 0.00 +0.130 C BRANCH 12 20 ATOM 13 C LIG 1 14.881 -2.299 0.828 0.00 0.00 +0.052 C ATOM 14 C LIG 1 13.566 -2.247 0.118 0.00 0.00 -0.008 A ATOM 15 C LIG 1 12.696 -1.172 -0.007 0.00 0.00 -0.029 A ATOM 16 C LIG 1 12.947 0.169 0.616 0.00 0.00 +0.045 C ATOM 17 C LIG 1 11.531 -1.517 -0.812 0.00 0.00 +0.035 A ATOM 18 C LIG 1 10.493 -0.588 -1.291 0.00 0.00 +0.076 C ATOM 19 N LIG 1 9.232 -0.853 -1.285 0.00 0.00 -0.271 NA ATOM 20 C LIG 1 8.725 -2.108 -0.724 0.00 0.00 +0.183 C ATOM 21 C LIG 1 9.168 -3.256 -1.576 0.00 0.00 +0.163 A ATOM 22 N LIG 1 10.504 -3.602 -1.691 0.00 0.00 -0.275 N ATOM 23 C LIG 1 10.480 -4.782 -2.426 0.00 0.00 +0.135 A ATOM 24 C LIG 1 11.656 -5.555 -2.891 0.00 0.00 +0.088 C ATOM 25 N LIG 1 9.234 -5.082 -2.737 0.00 0.00 -0.134 NA ATOM 26 N LIG 1 8.415 -4.128 -2.211 0.00 0.00 -0.132 NA ATOM 27 C LIG 1 11.548 -2.870 -1.113 0.00 0.00 +0.097 A ATOM 28 S LIG 1 12.969 -3.648 -0.647 0.00 0.00 -0.075 S BRANCH 18 29 ATOM 29 C LIG 1 10.922 0.720 -1.871 0.00 0.00 +0.001 A ATOM 30 C LIG 1 12.075 0.824 -2.661 0.00 0.00 +0.011 A ATOM 31 C LIG 1 12.441 2.059 -3.201 0.00 0.00 +0.020 A ATOM 32 C LIG 1 11.653 3.185 -2.960 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 12.111 4.704 -3.625 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 10.496 3.087 -2.189 0.00 0.00 +0.020 A ATOM 35 C LIG 1 10.127 1.852 -1.649 0.00 0.00 +0.011 A ENDBRANCH 18 29 ENDBRANCH 12 20 ENDBRANCH 8 12 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 36 ATOM 36 C LIG 1 -0.551 3.179 0.165 0.00 0.00 +0.000 C BRANCH 36 37 ATOM 37 C LIG 1 -1.482 2.703 -0.958 0.00 0.00 +0.009 C BRANCH 37 38 ATOM 38 C LIG 1 -2.424 1.552 -0.603 0.00 0.00 +0.096 C BRANCH 38 39 ATOM 39 C LIG 1 -3.485 1.928 0.421 0.00 0.00 +0.216 C ATOM 40 N LIG 1 -4.267 0.895 0.928 0.00 0.00 -0.295 N ATOM 41 C LIG 1 -4.448 -0.398 0.272 0.00 0.00 +0.163 C ATOM 42 C LIG 1 -5.803 -0.501 -0.405 0.00 0.00 +0.067 A ATOM 43 N LIG 1 -5.940 -1.471 -1.331 0.00 0.00 -0.238 NA ATOM 44 C LIG 1 -7.135 -1.550 -1.926 0.00 0.00 +0.223 A ATOM 45 N LIG 1 -8.191 -0.765 -1.681 0.00 0.00 -0.220 NA ATOM 46 C LIG 1 -8.039 0.190 -0.745 0.00 0.00 +0.128 A ATOM 47 C LIG 1 -6.846 0.354 -0.047 0.00 0.00 +0.017 A ATOM 48 C LIG 1 -6.641 1.460 0.963 0.00 0.00 +0.059 C ATOM 49 C LIG 1 -5.378 1.249 1.803 0.00 0.00 +0.113 C ATOM 50 O LIG 1 -3.649 3.094 0.781 0.00 0.00 -0.276 OA BRANCH 46 51 ATOM 51 N LIG 1 -9.129 1.065 -0.478 0.00 0.00 -0.313 N ATOM 52 C LIG 1 -10.003 0.822 0.654 0.00 0.00 +0.124 C ATOM 53 C LIG 1 -11.103 0.407 -0.336 0.00 0.00 +0.087 C ATOM 54 C LIG 1 -12.537 0.913 -0.045 0.00 0.00 +0.232 C ATOM 55 O LIG 1 -12.884 2.058 0.221 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 -13.382 -0.165 -0.094 0.00 0.00 -0.230 N ATOM 57 C LIG 1 -12.729 -1.358 -0.292 0.00 0.00 +0.224 C ATOM 58 O LIG 1 -13.234 -2.470 -0.272 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -11.268 -1.092 -0.562 0.00 0.00 +0.115 C ATOM 60 C LIG 1 -10.268 1.176 -1.366 0.00 0.00 +0.124 C BRANCH 56 61 ATOM 61 C LIG 1 -14.784 -0.117 0.305 0.00 0.00 +0.170 C ATOM 62 C LIG 1 -14.862 0.088 1.823 0.00 0.00 +0.240 C ATOM 63 O LIG 1 -13.942 -0.181 2.594 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 -16.065 0.553 2.302 0.00 0.00 -0.255 N ATOM 65 H LIG 1 -16.111 0.701 3.302 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 -17.113 1.064 1.578 0.00 0.00 +0.219 C ATOM 67 O LIG 1 -18.068 1.597 2.135 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 -17.050 0.884 0.078 0.00 0.00 +0.098 C ATOM 69 C LIG 1 -15.614 0.937 -0.422 0.00 0.00 +0.041 C ENDBRANCH 56 61 ENDBRANCH 46 51 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 16