REMARK Name = BDB051581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.568 -0.115 -0.142 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -1.022 -0.749 0.422 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.566 -0.512 -1.460 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.321 -0.914 -1.931 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.924 -0.764 -1.172 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.177 -1.218 -1.941 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.220 -0.569 -3.338 0.00 0.00 +0.009 C ATOM 8 C LIG 1 0.858 -0.515 -4.036 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.201 -1.341 -3.321 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -2.571 -0.489 -2.165 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.800 0.280 0.556 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.731 -0.939 0.764 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 N LIG 1 -2.999 -2.034 1.435 0.00 0.00 -0.314 NA ATOM 14 H LIG 1 -2.809 -1.769 2.401 0.00 0.00 +0.122 HD BRANCH 13 16 ATOM 15 C LIG 1 -4.957 -3.303 2.325 0.00 0.00 +0.020 C ATOM 16 C LIG 1 -3.740 -3.296 1.410 0.00 0.00 +0.077 C ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -3.473 1.509 -0.094 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 -4.613 2.126 0.749 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -4.540 3.663 0.704 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -5.668 4.310 1.504 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.038 3.824 1.044 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.125 2.301 1.061 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.996 1.665 0.253 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 6 24 ATOM 24 C LIG 1 3.457 -0.922 -1.118 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 4.700 -1.495 -1.777 0.00 0.00 -0.017 A ATOM 26 C LIG 1 4.950 -2.877 -1.773 0.00 0.00 +0.026 A ATOM 27 C LIG 1 6.093 -3.389 -2.386 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 6.387 -5.084 -2.367 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 7.000 -2.537 -3.012 0.00 0.00 +0.020 A ATOM 30 C LIG 1 6.763 -1.163 -3.024 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.620 -0.645 -2.412 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 32 ATOM 32 O LIG 1 3.310 -1.531 0.176 0.00 0.00 -0.370 OA BRANCH 32 33 ATOM 33 C LIG 1 3.757 -0.720 1.264 0.00 0.00 +0.179 C BRANCH 33 34 ATOM 34 C LIG 1 5.284 -0.662 1.380 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 N LIG 1 5.728 0.008 2.580 0.00 0.00 -0.279 N ATOM 36 H LIG 1 6.105 -0.516 3.357 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 5.669 1.360 2.725 0.00 0.00 +0.400 C ATOM 38 O LIG 1 5.236 2.136 1.886 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 6.157 1.699 3.941 0.00 0.00 -0.454 OA ATOM 40 C LIG 1 6.147 3.104 4.197 0.00 0.00 +0.282 C ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 24 32 ENDBRANCH 6 24 TORSDOF 13