REMARK Name = BDB034727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.720 -0.085 2.514 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.118 -1.353 2.585 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.477 -1.930 3.802 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -1.058 -3.191 4.159 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.251 -3.877 3.243 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.147 -3.303 2.007 0.00 0.00 +0.034 A ATOM 7 N LIG 1 -2.273 -1.015 4.498 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -2.784 -1.200 5.825 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -0.317 -2.020 1.675 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -2.396 0.164 3.735 0.00 0.00 +0.330 A ATOM 11 O LIG 1 -2.936 1.203 4.077 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 0.904 -4.098 1.119 0.00 0.00 -0.298 N ATOM 13 H LIG 1 1.270 -4.939 1.554 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 1.720 -3.728 0.017 0.00 0.00 +0.147 A ATOM 15 C LIG 1 2.210 -4.724 -0.815 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 1.933 -6.400 -0.549 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 2.957 -4.303 -1.885 0.00 0.00 +0.137 A ATOM 18 N LIG 1 3.221 -3.008 -2.144 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 2.724 -2.089 -1.302 0.00 0.00 +0.220 A ATOM 20 N LIG 1 1.978 -2.427 -0.235 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 3.033 -0.746 -1.519 0.00 0.00 -0.294 N ATOM 22 C LIG 1 2.147 0.201 -0.829 0.00 0.00 +0.142 C ATOM 23 C LIG 1 2.688 1.648 -0.956 0.00 0.00 +0.080 C ATOM 24 C LIG 1 3.860 1.896 0.003 0.00 0.00 +0.043 C ATOM 25 C LIG 1 1.565 2.628 -0.575 0.00 0.00 +0.043 C ATOM 26 O LIG 1 3.026 1.999 -2.311 0.00 0.00 -0.365 OA ATOM 27 C LIG 1 3.787 1.043 -3.075 0.00 0.00 +0.080 C ATOM 28 C LIG 1 3.608 1.488 -4.538 0.00 0.00 +0.043 C ATOM 29 C LIG 1 5.284 1.123 -2.748 0.00 0.00 +0.043 C ATOM 30 C LIG 1 3.251 -0.406 -2.932 0.00 0.00 +0.142 C ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 1 31 ATOM 31 C LIG 1 -1.490 0.914 1.498 0.00 0.00 +0.179 C BRANCH 31 37 ATOM 32 C LIG 1 -3.541 4.635 -0.732 0.00 0.00 +0.135 C ATOM 33 N LIG 1 -3.476 3.293 -0.210 0.00 0.00 -0.267 N ATOM 34 C LIG 1 -4.316 2.830 0.773 0.00 0.00 +0.403 C ATOM 35 O LIG 1 -5.337 3.369 1.166 0.00 0.00 -0.226 OA ATOM 36 O LIG 1 -3.840 1.647 1.263 0.00 0.00 -0.437 OA ATOM 37 C LIG 1 -2.661 1.245 0.525 0.00 0.00 +0.176 C ATOM 38 C LIG 1 -2.261 2.539 -0.206 0.00 0.00 +0.163 C BRANCH 37 39 ATOM 39 C LIG 1 -3.030 0.089 -0.477 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -3.973 0.534 -1.616 0.00 0.00 +0.045 C ATOM 41 C LIG 1 -3.720 -1.104 0.206 0.00 0.00 +0.045 C BRANCH 39 42 ATOM 42 O LIG 1 -1.821 -0.373 -1.104 0.00 0.00 -0.385 OA ATOM 43 H LIG 1 -2.040 -1.173 -1.617 0.00 0.00 +0.210 HD ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 31 37 ENDBRANCH 1 31 TORSDOF 7