REMARK Name = BDB033629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 -1.052 2.132 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -0.989 -2.368 2.394 0.00 0.00 +0.341 A ATOM 3 O LIG 1 -0.334 -3.377 2.629 0.00 0.00 -0.245 OA ATOM 4 O LIG 1 -2.368 -2.411 2.390 0.00 0.00 -0.422 OA ATOM 5 C LIG 1 -3.131 -1.308 1.979 0.00 0.00 +0.143 A ATOM 6 C LIG 1 -2.533 -0.092 1.649 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -3.381 0.935 1.207 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -4.768 0.742 1.118 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -5.327 -0.489 1.451 0.00 0.00 +0.135 A ATOM 10 C LIG 1 -4.509 -1.518 1.907 0.00 0.00 +0.093 A ATOM 11 C LIG 1 -1.066 0.040 1.789 0.00 0.00 -0.018 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.169 -1.074 2.300 0.00 0.00 +0.080 C BRANCH 12 16 ATOM 13 C LIG 1 3.671 0.073 -0.349 0.00 0.00 +0.084 A ATOM 14 C LIG 1 2.925 -0.010 0.832 0.00 0.00 +0.149 A ATOM 15 F LIG 1 3.159 0.882 1.808 0.00 0.00 -0.203 F ATOM 16 C LIG 1 1.939 -0.986 1.004 0.00 0.00 -0.006 A ATOM 17 C LIG 1 1.726 -1.901 -0.037 0.00 0.00 +0.007 A ATOM 18 C LIG 1 2.459 -1.812 -1.226 0.00 0.00 +0.002 A ATOM 19 C LIG 1 3.426 -0.821 -1.387 0.00 0.00 +0.027 A BRANCH 13 20 ATOM 20 N LIG 1 4.769 1.007 -0.435 0.00 0.00 -0.204 N ATOM 21 H LIG 1 4.596 1.805 0.182 0.00 0.00 +0.175 HD BRANCH 20 22 ATOM 22 S LIG 1 6.265 0.398 0.099 0.00 0.00 +0.109 S ATOM 23 O LIG 1 6.029 -0.470 1.229 0.00 0.00 -0.138 OA ATOM 24 O LIG 1 7.163 1.527 0.167 0.00 0.00 -0.138 OA BRANCH 22 26 ATOM 25 C LIG 1 6.975 0.086 -2.470 0.00 0.00 +0.129 C ATOM 26 N LIG 1 6.700 -0.562 -1.192 0.00 0.00 -0.180 NA ATOM 27 H LIG 1 6.163 -1.425 -1.218 0.00 0.00 +0.149 HD ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 13 20 ENDBRANCH 12 16 ENDBRANCH 1 12 BRANCH 9 28 ATOM 28 O LIG 1 -6.693 -0.611 1.382 0.00 0.00 -0.424 OA BRANCH 28 29 ATOM 29 C LIG 1 -7.186 -1.666 0.623 0.00 0.00 +0.323 A ATOM 30 N LIG 1 -6.461 -2.135 -0.410 0.00 0.00 -0.203 NA ATOM 31 C LIG 1 -7.015 -3.139 -1.114 0.00 0.00 +0.118 A ATOM 32 C LIG 1 -8.254 -3.667 -0.834 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -8.920 -3.091 0.223 0.00 0.00 +0.118 A ATOM 34 N LIG 1 -8.415 -2.089 0.966 0.00 0.00 -0.203 NA ENDBRANCH 28 29 ENDBRANCH 9 28 BRANCH 11 35 ATOM 35 C LIG 1 -0.444 1.403 1.549 0.00 0.00 +0.134 C BRANCH 35 36 ATOM 36 C LIG 1 -0.178 1.692 0.069 0.00 0.00 +0.240 C ATOM 37 N LIG 1 0.397 2.945 -0.121 0.00 0.00 -0.194 N ATOM 38 H LIG 1 0.160 3.693 0.524 0.00 0.00 +0.182 HD ATOM 39 O LIG 1 -0.394 0.889 -0.834 0.00 0.00 -0.273 OA BRANCH 37 40 ATOM 40 O LIG 1 0.424 3.350 -1.481 0.00 0.00 -0.278 OA BRANCH 40 41 ATOM 41 C LIG 1 1.724 3.113 -2.025 0.00 0.00 +0.218 C BRANCH 41 42 ATOM 42 C LIG 1 2.358 4.443 -2.422 0.00 0.00 +0.186 C BRANCH 42 43 ATOM 43 O LIG 1 3.657 4.258 -2.978 0.00 0.00 -0.393 OA ATOM 44 H LIG 1 4.235 3.914 -2.276 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 11 35 TORSDOF 13