REMARK Name = BDB031920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.454 -0.901 2.501 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.654 0.144 3.000 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.410 0.381 2.402 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.917 -0.370 1.345 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.359 0.204 1.038 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.637 1.212 1.869 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.703 -1.429 0.853 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.440 1.308 2.656 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.449 2.034 3.363 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.951 -1.679 1.444 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.932 0.522 -1.202 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.565 0.335 0.139 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.218 -0.624 0.898 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.093 -1.075 2.326 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.803 -1.213 3.108 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.168 -2.128 2.473 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.786 -2.252 1.241 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.548 -2.891 1.077 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.422 -2.741 3.496 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.787 -0.107 3.433 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.244 -1.371 0.303 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.633 -1.214 -1.010 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.960 -0.252 -1.770 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.519 1.718 -3.220 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.215 1.493 -1.850 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.140 -0.291 0.051 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -0.799 -1.068 -0.501 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.267 0.279 -0.587 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -3.031 -0.561 -1.432 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -4.187 -0.051 -2.023 0.00 0.00 +0.079 A ATOM 31 C LIG 1 -4.553 1.266 -1.752 0.00 0.00 +0.127 A ATOM 32 C LIG 1 -3.734 2.044 -0.963 0.00 0.00 +0.141 A ATOM 33 N LIG 1 -2.620 1.567 -0.367 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 -5.998 1.977 -2.465 0.00 0.00 +0.063 S ATOM 35 O LIG 1 -5.789 3.406 -2.545 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 -6.319 1.199 -3.644 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 -7.198 1.685 -1.312 0.00 0.00 -0.172 NA ATOM 38 C LIG 1 -7.712 0.294 -1.182 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -8.699 0.212 -0.014 0.00 0.00 +0.177 C ATOM 40 O LIG 1 -8.095 0.518 1.250 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -7.019 1.463 1.160 0.00 0.00 +0.177 C ATOM 42 C LIG 1 -7.151 2.431 -0.022 0.00 0.00 +0.137 C ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -2.551 -1.837 -1.612 0.00 0.00 -0.492 OA ATOM 44 C LIG 1 -3.314 -2.708 -2.438 0.00 0.00 +0.277 C ENDBRANCH 29 43 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7