REMARK Name = BDB064423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.190 1.021 -1.380 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.069 0.643 -1.761 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.914 1.545 -1.137 0.00 0.00 +0.148 A ATOM 4 C LIG 1 2.300 1.379 -1.344 0.00 0.00 +0.151 A ATOM 5 N LIG 1 2.703 0.356 -2.139 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.758 -0.434 -2.685 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 2.348 -1.708 -3.664 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.196 2.459 -0.395 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 0.419 -0.377 -2.561 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -1.064 2.115 -0.566 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 3.226 2.246 -0.757 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.763 2.794 -0.034 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 4.489 1.658 -0.346 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.336 0.896 0.951 0.00 0.00 -0.029 A ATOM 15 C LIG 1 4.170 -0.498 0.940 0.00 0.00 +0.025 A ATOM 16 C LIG 1 3.996 -1.192 2.136 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 3.787 -2.900 2.109 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 3.986 -0.514 3.353 0.00 0.00 +0.020 A ATOM 19 C LIG 1 4.146 0.871 3.375 0.00 0.00 +0.002 A ATOM 20 C LIG 1 4.316 1.573 2.180 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.434 0.406 -1.808 0.00 0.00 +0.134 C BRANCH 21 24 ATOM 22 C LIG 1 -4.779 -1.121 0.780 0.00 0.00 +0.144 C ATOM 23 C LIG 1 -3.843 0.020 0.311 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -2.977 -0.565 -0.788 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -3.647 -1.832 -1.242 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -2.283 -1.909 -0.613 0.00 0.00 +0.016 C ATOM 27 C LIG 1 -4.902 -2.052 -0.435 0.00 0.00 +0.038 C BRANCH 22 28 ATOM 28 O LIG 1 -4.206 -1.824 1.888 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -4.161 -1.179 2.618 0.00 0.00 +0.210 HD ENDBRANCH 22 28 BRANCH 23 30 ATOM 30 O LIG 1 -3.039 0.501 1.376 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -2.458 -0.242 1.631 0.00 0.00 +0.210 HD ENDBRANCH 23 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7