REMARK Name = BDB009997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.929 -1.584 -0.171 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.741 -0.879 -0.283 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.255 -1.626 0.306 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.391 -2.786 0.700 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.214 -3.829 1.289 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.534 -3.617 1.443 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.246 -2.523 1.103 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.621 -1.476 0.531 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.721 -2.748 0.414 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.820 1.490 0.335 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.129 0.390 -0.415 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.906 -0.116 0.040 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.222 -1.115 -0.672 0.00 0.00 +0.021 A ATOM 14 C LIG 1 3.785 -1.636 -1.853 0.00 0.00 -0.040 A ATOM 15 C LIG 1 3.113 -2.737 -2.628 0.00 0.00 +0.044 C ATOM 16 C LIG 1 5.009 -1.122 -2.307 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.667 -0.112 -1.602 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -2.275 -4.755 2.091 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.467 -4.784 2.343 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.429 -5.786 2.378 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -0.511 -5.559 2.097 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.323 -0.324 0.197 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.784 0.518 0.355 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.722 -0.214 0.640 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.629 -0.908 -0.377 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.066 1.281 0.822 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -5.525 1.694 1.143 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.672 2.181 -0.310 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -4.137 2.219 -0.413 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.574 0.364 -1.026 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.932 1.600 -0.229 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.635 1.743 1.137 0.00 0.00 +0.007 A ATOM 33 C LIG 1 0.971 2.915 1.821 0.00 0.00 +0.020 A ATOM 34 C LIG 1 1.598 3.959 1.147 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 2.015 5.397 1.992 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 1.887 3.844 -0.209 0.00 0.00 +0.020 A ATOM 37 C LIG 1 1.551 2.673 -0.894 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8