REMARK Name = BDB020631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.494 0.229 -1.530 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.043 -0.550 -0.363 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.955 -1.675 0.059 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.125 -0.198 0.251 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.815 0.946 -0.243 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.379 1.696 -1.333 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -2.261 2.732 -1.553 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -3.281 2.650 -0.571 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.970 1.551 0.212 0.00 0.00 +0.101 A ATOM 10 C LIG 1 -0.190 1.293 -1.991 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -4.452 3.492 -0.340 0.00 0.00 +0.072 A ATOM 12 N LIG 1 -5.305 3.082 0.633 0.00 0.00 -0.255 NA ATOM 13 C LIG 1 -6.398 3.841 0.864 0.00 0.00 +0.111 A ATOM 14 C LIG 1 -6.690 5.002 0.171 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.807 5.412 -0.820 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.672 4.648 -1.083 0.00 0.00 +0.028 A ENDBRANCH 8 11 BRANCH 1 19 ATOM 17 N LIG 1 2.718 0.822 -2.188 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.586 1.611 -1.565 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.731 -0.127 -2.286 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.840 -1.188 -2.887 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.064 0.584 -2.656 0.00 0.00 +0.145 C BRANCH 21 28 ATOM 22 C LIG 1 7.402 -0.672 1.939 0.00 0.00 +0.063 C ATOM 23 C LIG 1 6.546 -0.448 0.734 0.00 0.00 +0.016 A ATOM 24 N LIG 1 6.108 0.832 0.502 0.00 0.00 -0.326 N ATOM 25 H LIG 1 6.361 1.578 1.137 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 5.304 1.199 -0.546 0.00 0.00 +0.254 A ATOM 27 O LIG 1 4.915 2.357 -0.678 0.00 0.00 -0.268 OA ATOM 28 C LIG 1 4.906 0.115 -1.505 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.343 -1.143 -1.271 0.00 0.00 -0.039 A ATOM 30 C LIG 1 5.023 -2.351 -2.111 0.00 0.00 +0.044 C ATOM 31 C LIG 1 6.183 -1.423 -0.113 0.00 0.00 +0.024 A ENDBRANCH 21 28 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 32 ATOM 32 C LIG 1 -1.762 -0.958 1.429 0.00 0.00 +0.101 C ATOM 33 C LIG 1 -1.095 -0.453 2.724 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 N LIG 1 -1.729 -2.437 1.272 0.00 0.00 -0.290 NA ATOM 35 C LIG 1 -2.536 -2.895 0.108 0.00 0.00 +0.113 C ATOM 36 C LIG 1 -4.058 -2.852 0.340 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -4.433 -3.594 1.508 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -3.728 -3.121 2.662 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -2.207 -3.194 2.452 0.00 0.00 +0.113 C ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 6