REMARK Name = BDB051701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.182 1.580 -0.598 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.139 2.248 -0.206 0.00 0.00 +0.041 C ATOM 3 C LIG 1 1.036 1.276 0.548 0.00 0.00 +0.109 C ATOM 4 N LIG 1 1.241 0.027 -0.189 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.335 -0.814 0.047 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.263 -2.030 -0.141 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 0.019 -0.625 -0.665 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.888 0.330 -1.431 0.00 0.00 +0.041 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.642 -0.172 0.520 0.00 0.00 +0.078 C ATOM 10 C LIG 1 4.233 0.730 -0.571 0.00 0.00 +0.030 C ATOM 11 C LIG 1 5.537 1.357 -0.098 0.00 0.00 +0.110 C ATOM 12 N LIG 1 6.524 0.326 0.301 0.00 0.00 -0.177 NA ATOM 13 C LIG 1 6.001 -0.620 1.317 0.00 0.00 +0.110 C ATOM 14 C LIG 1 4.676 -1.244 0.897 0.00 0.00 +0.030 C BRANCH 12 15 ATOM 15 S LIG 1 7.488 -0.301 -0.959 0.00 0.00 +0.061 S ATOM 16 O LIG 1 6.759 -1.385 -1.581 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 7.987 0.809 -1.742 0.00 0.00 -0.153 OA BRANCH 15 18 ATOM 18 C LIG 1 8.877 -0.984 -0.088 0.00 0.00 +0.105 A ATOM 19 C LIG 1 9.743 -0.119 0.588 0.00 0.00 +0.028 A ATOM 20 C LIG 1 10.838 -0.644 1.273 0.00 0.00 +0.002 A ATOM 21 C LIG 1 11.065 -2.022 1.276 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.201 -2.880 0.592 0.00 0.00 +0.002 A ATOM 23 C LIG 1 9.103 -2.363 -0.097 0.00 0.00 +0.028 A ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 5 9 BRANCH 1 24 ATOM 24 N LIG 1 -1.975 2.546 -1.349 0.00 0.00 -0.311 N ATOM 25 H LIG 1 -1.600 2.828 -2.249 0.00 0.00 +0.149 HD BRANCH 24 33 ATOM 26 C LIG 1 -7.732 -0.677 0.859 0.00 0.00 +0.151 A ATOM 27 C LIG 1 -7.311 -0.004 -0.314 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -7.935 0.163 -1.657 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -7.369 1.407 -2.390 0.00 0.00 +0.043 C ATOM 30 C LIG 1 -5.903 1.670 -2.142 0.00 0.00 -0.001 A ATOM 31 C LIG 1 -5.278 1.281 -0.966 0.00 0.00 +0.097 A ATOM 32 N LIG 1 -3.998 1.536 -0.658 0.00 0.00 -0.213 NA ATOM 33 C LIG 1 -3.307 2.232 -1.568 0.00 0.00 +0.216 A ATOM 34 N LIG 1 -3.811 2.668 -2.732 0.00 0.00 -0.223 NA ATOM 35 C LIG 1 -5.103 2.387 -2.994 0.00 0.00 +0.120 A ATOM 36 C LIG 1 -6.064 0.512 -0.022 0.00 0.00 +0.091 A ATOM 37 N LIG 1 -5.800 0.152 1.265 0.00 0.00 -0.264 N ATOM 38 C LIG 1 -4.626 0.465 2.047 0.00 0.00 +0.173 C ATOM 39 N LIG 1 -6.795 -0.573 1.829 0.00 0.00 -0.166 NA BRANCH 26 43 ATOM 40 C LIG 1 -10.156 -2.821 2.735 0.00 0.00 +0.128 C ATOM 41 N LIG 1 -9.098 -1.932 2.347 0.00 0.00 -0.313 N ATOM 42 H LIG 1 -8.270 -1.818 2.927 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -8.985 -1.423 1.072 0.00 0.00 +0.264 C ATOM 44 O LIG 1 -9.830 -1.580 0.196 0.00 0.00 -0.268 OA ENDBRANCH 26 43 ENDBRANCH 24 33 ENDBRANCH 1 24 TORSDOF 6