REMARK Name = BDB013582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.105 -0.223 0.518 0.00 0.00 -0.043 A ATOM 2 C LIG 1 0.187 0.552 -0.206 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.755 -0.027 -1.079 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.770 -1.430 -1.227 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.756 -2.136 -2.114 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.142 -2.205 -0.494 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.069 -1.612 0.364 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.094 0.459 1.454 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 3.562 0.140 1.089 0.00 0.00 +0.015 C BRANCH 9 10 ATOM 10 C LIG 1 3.941 0.625 -0.317 0.00 0.00 +0.059 C BRANCH 10 14 ATOM 11 N LIG 1 7.335 -0.298 -1.177 0.00 0.00 -0.252 N ATOM 12 N LIG 1 7.504 0.935 -0.672 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 6.309 1.385 -0.314 0.00 0.00 -0.135 NA ATOM 14 C LIG 1 5.383 0.417 -0.604 0.00 0.00 +0.083 A ATOM 15 C LIG 1 6.024 -0.668 -1.161 0.00 0.00 +0.133 A BRANCH 11 17 ATOM 16 C LIG 1 9.245 -1.710 -0.534 0.00 0.00 +0.029 C ATOM 17 C LIG 1 8.468 -1.053 -1.661 0.00 0.00 +0.142 C ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 1.773 0.073 2.909 0.00 0.00 +0.128 C BRANCH 18 19 ATOM 19 C LIG 1 2.546 0.880 3.913 0.00 0.00 +0.305 C ATOM 20 O LIG 1 3.262 0.429 4.791 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 2.354 2.206 3.795 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 2.896 2.595 4.513 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -1.724 0.888 -1.806 0.00 0.00 +0.144 C BRANCH 23 24 ATOM 24 N LIG 1 -3.085 0.872 -1.200 0.00 0.00 -0.172 NA ATOM 25 S LIG 1 -3.403 2.201 -0.175 0.00 0.00 +0.061 S ATOM 26 O LIG 1 -4.164 3.185 -0.914 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -2.170 2.576 0.486 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 -4.466 1.497 1.065 0.00 0.00 +0.111 A ATOM 29 C LIG 1 -5.701 0.912 0.734 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -6.494 0.390 1.775 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -6.066 0.450 3.101 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -4.842 1.030 3.400 0.00 0.00 +0.125 A ATOM 33 F LIG 1 -4.434 1.087 4.674 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.206 0.799 -0.684 0.00 0.00 +0.041 C ATOM 35 C LIG 1 -5.356 -0.156 -1.538 0.00 0.00 +0.006 C ATOM 36 C LIG 1 -6.230 -0.762 -2.644 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -4.037 1.553 2.399 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -4.154 0.545 -2.182 0.00 0.00 +0.113 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10