REMARK Name = BDB030356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.017 -1.826 2.355 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.881 -3.121 1.857 0.00 0.00 +0.164 A ATOM 3 F LIG 1 1.812 -4.042 2.151 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -0.202 -3.479 1.052 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -0.289 -4.761 0.663 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.190 -2.551 0.688 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.037 -1.230 1.174 0.00 0.00 +0.063 A ATOM 8 C LIG 1 0.032 -0.885 2.021 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.024 -0.184 0.794 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -1.499 1.039 0.436 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -0.536 1.329 0.622 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.218 -0.473 0.782 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -2.433 2.097 0.338 0.00 0.00 -0.277 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.781 2.266 -1.043 0.00 0.00 +0.218 C BRANCH 14 15 ATOM 15 C LIG 1 -3.497 3.603 -1.226 0.00 0.00 +0.190 C BRANCH 15 16 ATOM 16 O LIG 1 -2.588 4.697 -1.414 0.00 0.00 -0.381 OA ATOM 17 C LIG 1 -1.912 5.076 -0.222 0.00 0.00 +0.194 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 18 ATOM 18 N LIG 1 -2.265 -2.860 -0.175 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -3.102 -2.288 0.004 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -2.449 -3.794 -1.210 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -3.757 -4.159 -1.574 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -4.797 -3.588 -0.945 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -4.019 -5.094 -2.572 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -2.953 -5.693 -3.232 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -3.312 -7.092 -4.724 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -1.642 -5.354 -2.897 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -1.396 -4.410 -1.891 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 1 28 ATOM 28 C LIG 1 2.220 -1.435 3.183 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 3.686 1.663 1.589 0.00 0.00 +0.175 A ATOM 30 C LIG 1 2.961 0.854 2.458 0.00 0.00 +0.168 A ATOM 31 F LIG 1 2.042 1.396 3.273 0.00 0.00 -0.202 F ATOM 32 C LIG 1 3.145 -0.524 2.418 0.00 0.00 -0.003 A ATOM 33 C LIG 1 4.114 -1.029 1.545 0.00 0.00 +0.026 A ATOM 34 C LIG 1 4.823 -0.137 0.747 0.00 0.00 +0.113 A ATOM 35 N LIG 1 4.618 1.199 0.737 0.00 0.00 -0.236 NA BRANCH 29 36 ATOM 36 N LIG 1 3.357 3.040 1.442 0.00 0.00 -0.187 N ATOM 37 H LIG 1 3.112 3.447 2.344 0.00 0.00 +0.176 HD BRANCH 36 38 ATOM 38 S LIG 1 2.048 3.306 0.428 0.00 0.00 +0.110 S ATOM 39 O LIG 1 1.037 2.292 0.645 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 1.714 4.705 0.529 0.00 0.00 -0.138 OA BRANCH 38 42 ATOM 41 C LIG 1 3.793 3.917 -1.500 0.00 0.00 +0.129 C ATOM 42 N LIG 1 2.684 3.044 -1.092 0.00 0.00 -0.180 NA ATOM 43 H LIG 1 1.929 3.037 -1.778 0.00 0.00 +0.149 HD ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 12