REMARK Name = BDB041424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.114 -0.731 -1.318 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -2.812 -1.700 -2.079 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -2.364 -3.021 -2.177 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -3.247 -3.823 -2.978 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -4.314 -3.114 -3.473 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.168 -3.385 -1.508 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.428 -2.456 -0.762 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -4.267 -1.482 -2.994 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.935 -1.152 -0.663 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.558 0.714 -1.192 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -5.539 2.618 0.251 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -6.465 1.552 0.494 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -6.098 0.710 1.508 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -4.796 0.304 1.832 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -4.542 -0.500 2.908 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -5.602 -0.944 3.598 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -6.915 -0.644 3.329 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -3.565 0.714 1.042 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -3.786 0.879 -0.401 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -7.164 0.201 2.257 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -4.432 2.163 -0.725 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -5.560 5.046 -0.575 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.366 3.782 -0.324 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -5.280 -1.759 4.632 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -4.315 -1.806 4.509 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 0.863 -2.818 -0.018 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 1.996 -1.783 -0.188 0.00 0.00 -0.035 A ATOM 28 C LIG 1 2.481 -1.318 -1.437 0.00 0.00 -0.023 A ATOM 29 C LIG 1 1.899 -1.721 -2.761 0.00 0.00 +0.046 C ATOM 30 C LIG 1 3.502 -0.366 -1.400 0.00 0.00 +0.068 A ATOM 31 N LIG 1 4.080 0.342 -2.487 0.00 0.00 -0.262 N ATOM 32 H LIG 1 4.405 -0.301 -3.206 0.00 0.00 +0.168 HD ATOM 33 N LIG 1 5.075 1.222 -1.935 0.00 0.00 -0.160 NA ATOM 34 H LIG 1 5.998 0.996 -2.317 0.00 0.00 +0.168 HD ATOM 35 N LIG 1 5.099 1.006 -0.516 0.00 0.00 -0.249 N ATOM 36 C LIG 1 4.072 0.102 -0.209 0.00 0.00 +0.068 A ATOM 37 C LIG 1 3.623 -0.360 1.007 0.00 0.00 +0.026 A ATOM 38 C LIG 1 2.587 -1.297 1.013 0.00 0.00 +0.006 A BRANCH 35 39 ATOM 39 C LIG 1 5.307 2.148 0.373 0.00 0.00 +0.127 C BRANCH 39 40 ATOM 40 C LIG 1 6.448 1.835 1.341 0.00 0.00 +0.043 C BRANCH 40 41 ATOM 41 C LIG 1 6.751 3.028 2.233 0.00 0.00 +0.167 C BRANCH 41 42 ATOM 42 S LIG 1 7.959 2.663 3.499 0.00 0.00 -0.034 S ATOM 43 O LIG 1 8.251 3.907 4.184 0.00 0.00 -0.175 OA ATOM 44 O LIG 1 7.498 1.503 4.239 0.00 0.00 -0.175 OA ATOM 45 C LIG 1 9.424 2.197 2.603 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C LIG 1 1.466 -4.218 -0.270 0.00 0.00 +0.133 C BRANCH 46 47 ATOM 47 C LIG 1 0.740 -5.313 0.475 0.00 0.00 +0.306 C ATOM 48 O LIG 1 -0.134 -5.150 1.309 0.00 0.00 -0.251 OA BRANCH 47 49 ATOM 49 O LIG 1 1.182 -6.546 0.128 0.00 0.00 -0.481 OA ATOM 50 H LIG 1 1.904 -6.544 -0.528 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 26 46 ENDBRANCH 7 26 TORSDOF 13