REMARK Name = BDB017782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.047 -3.127 -0.015 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.180 -2.191 -0.008 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.822 -2.227 0.774 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.266 -1.139 -0.897 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.440 -0.947 -1.790 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 2.425 -0.166 -0.626 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 2.859 0.380 -1.909 0.00 0.00 -0.304 N ATOM 8 H LIG 1 2.177 0.923 -2.427 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.826 -0.270 -2.647 0.00 0.00 +0.213 C ATOM 10 O LIG 1 4.462 -1.226 -2.217 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 4.016 0.328 -4.027 0.00 0.00 +0.092 C ATOM 12 C LIG 1 5.108 -0.374 -4.814 0.00 0.00 +0.013 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 C LIG 1 1.911 0.912 0.332 0.00 0.00 +0.094 C BRANCH 13 14 ATOM 14 C LIG 1 2.991 1.859 0.754 0.00 0.00 +0.082 A ATOM 15 S LIG 1 4.085 1.431 2.006 0.00 0.00 -0.072 S ATOM 16 C LIG 1 4.880 2.949 1.831 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.241 3.682 0.830 0.00 0.00 +0.079 A ATOM 18 C LIG 1 4.725 4.968 0.515 0.00 0.00 +0.030 A ATOM 19 C LIG 1 5.829 5.483 1.204 0.00 0.00 +0.022 A ATOM 20 C LIG 1 6.446 4.730 2.197 0.00 0.00 +0.042 A ATOM 21 CL LIG 1 7.803 5.382 3.034 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 5.989 3.453 2.532 0.00 0.00 +0.037 A ATOM 23 N LIG 1 3.163 3.053 0.231 0.00 0.00 -0.244 NA ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.141 -2.553 0.791 0.00 0.00 +0.127 C BRANCH 24 26 ATOM 25 C LIG 1 -2.378 -0.438 1.051 0.00 0.00 +0.241 C ATOM 26 N LIG 1 -1.586 -1.262 0.294 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -1.504 -1.096 -0.706 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -2.668 -0.674 2.219 0.00 0.00 -0.271 OA BRANCH 25 30 ATOM 29 C LIG 1 -2.251 1.366 -0.642 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -2.939 0.756 0.341 0.00 0.00 +0.021 C BRANCH 30 31 ATOM 31 C LIG 1 -4.295 1.188 0.867 0.00 0.00 +0.124 C BRANCH 31 32 ATOM 32 N LIG 1 -4.789 2.488 0.369 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 -6.258 2.572 0.530 0.00 0.00 +0.113 C ATOM 34 C LIG 1 -6.746 4.028 0.544 0.00 0.00 +0.175 C ATOM 35 O LIG 1 -6.245 4.768 1.666 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -4.985 4.277 2.145 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -4.130 3.632 1.043 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 1 38 ATOM 38 C LIG 1 0.501 -4.492 0.537 0.00 0.00 +0.059 C BRANCH 38 39 ATOM 39 C LIG 1 -0.520 -5.590 0.370 0.00 0.00 -0.046 A ATOM 40 C LIG 1 -1.239 -6.071 1.473 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -2.194 -7.075 1.311 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.438 -7.610 0.047 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -1.727 -7.141 -1.056 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -0.772 -6.137 -0.896 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 13