REMARK Name = BDB009607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.210 -0.687 -0.335 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.016 0.123 -0.519 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.297 -0.669 -0.142 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.145 -1.300 1.246 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.897 -2.200 1.340 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.085 -3.485 0.504 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.361 -1.504 0.786 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.475 -1.773 1.242 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.916 1.504 0.133 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.273 2.640 -0.620 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.218 3.920 -0.064 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.804 4.083 1.254 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.738 5.658 1.942 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.444 2.978 2.018 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.501 1.696 1.461 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.588 0.114 -0.358 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.144 0.167 -1.649 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.309 0.895 -1.893 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.965 0.946 -3.483 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.941 1.583 -0.862 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.401 1.542 0.422 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.234 0.815 0.672 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.463 -0.312 -1.059 0.00 0.00 +0.102 C BRANCH 23 25 ATOM 24 C LIG 1 2.490 0.030 -3.395 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.222 -0.000 -2.553 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.269 0.798 -0.338 0.00 0.00 +0.182 C BRANCH 26 27 ATOM 27 O LIG 1 3.663 0.761 -0.656 0.00 0.00 -0.378 OA BRANCH 27 28 ATOM 28 C LIG 1 4.387 -0.168 0.152 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 C LIG 1 5.846 -0.153 -0.198 0.00 0.00 +0.015 C ATOM 30 C LIG 1 6.322 0.024 -1.618 0.00 0.00 +0.006 C ATOM 31 C LIG 1 6.553 1.115 -0.606 0.00 0.00 +0.006 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -0.611 -2.576 2.814 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -1.778 -3.195 3.528 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -2.676 -2.591 4.090 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.778 -4.538 3.474 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -2.576 -4.804 3.977 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11