REMARK Name = BDB019490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.302 2.033 1.466 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.574 1.164 0.687 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -0.278 1.701 0.601 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.666 1.002 -0.189 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.309 -0.195 -0.840 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.975 -0.734 -0.725 0.00 0.00 -0.012 A ATOM 7 C LIG 1 -0.254 2.890 1.411 0.00 0.00 -0.023 A ATOM 8 C LIG 1 0.900 3.795 1.675 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -1.926 -0.039 0.044 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -1.528 3.065 1.913 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.330 -1.994 -1.394 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -0.548 -3.132 -1.346 0.00 0.00 +0.124 A ATOM 13 N LIG 1 -0.861 -4.304 -1.938 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -2.013 -4.363 -2.628 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -2.846 -3.320 -2.745 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -2.486 -2.170 -2.132 0.00 0.00 +0.124 A BRANCH 14 17 ATOM 17 N LIG 1 -2.364 -5.569 -3.236 0.00 0.00 -0.294 N ATOM 18 C LIG 1 -3.697 -5.970 -3.561 0.00 0.00 +0.146 C ATOM 19 C LIG 1 -3.212 -7.427 -3.500 0.00 0.00 +0.200 C ATOM 20 F LIG 1 -2.958 -8.030 -4.689 0.00 0.00 -0.242 F ATOM 21 C LIG 1 -1.997 -6.864 -2.748 0.00 0.00 +0.146 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 22 ATOM 22 C LIG 1 2.033 1.524 -0.387 0.00 0.00 +0.245 C ATOM 23 N LIG 1 3.038 0.635 -0.082 0.00 0.00 -0.307 N ATOM 24 H LIG 1 2.810 -0.319 0.159 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 2.211 2.656 -0.814 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 4.424 0.899 -0.396 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 C LIG 1 5.293 0.368 0.707 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.317 -1.129 0.822 0.00 0.00 +0.254 A ATOM 29 O LIG 1 4.604 -1.842 0.121 0.00 0.00 -0.268 OA ATOM 30 N LIG 1 6.154 -1.666 1.766 0.00 0.00 -0.326 N ATOM 31 H LIG 1 6.142 -2.672 1.840 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 6.930 -0.925 2.620 0.00 0.00 +0.016 A ATOM 33 C LIG 1 7.767 -1.675 3.608 0.00 0.00 +0.063 C ATOM 34 C LIG 1 6.889 0.414 2.544 0.00 0.00 +0.024 A ATOM 35 C LIG 1 6.051 1.089 1.561 0.00 0.00 -0.039 A ATOM 36 C LIG 1 6.111 2.589 1.615 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 4 22 BRANCH 1 37 ATOM 37 S LIG 1 -3.995 1.968 1.671 0.00 0.00 +0.061 S ATOM 38 O LIG 1 -4.271 0.584 2.014 0.00 0.00 -0.152 OA ATOM 39 O LIG 1 -4.329 3.041 2.588 0.00 0.00 -0.152 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.809 2.330 0.085 0.00 0.00 +0.112 C ATOM 41 C LIG 1 -5.464 1.153 -0.596 0.00 0.00 +0.034 C ATOM 42 C LIG 1 -6.310 2.163 0.128 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 43 C LIG 1 -4.175 3.431 -0.702 0.00 0.00 +0.058 C BRANCH 43 45 ATOM 44 C LIG 1 -3.470 5.674 0.175 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -4.425 4.814 -0.182 0.00 0.00 -0.032 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 1 37 TORSDOF 9