REMARK Name = BDB022232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.711 0.828 -0.226 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.095 0.282 -0.321 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.683 0.055 -1.579 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.977 -0.486 -1.639 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -4.695 -0.774 -0.475 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -4.147 -0.529 0.781 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -1.970 0.401 -2.765 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.568 0.183 -4.072 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -0.720 0.991 -2.710 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -0.076 1.364 -3.689 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.853 0.006 0.839 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -0.114 1.167 -1.375 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.149 0.919 1.049 0.00 0.00 -0.332 N ATOM 14 H LIG 1 -0.311 0.040 1.548 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 1.310 2.926 1.175 0.00 0.00 +0.038 C ATOM 16 C LIG 1 1.181 1.430 1.433 0.00 0.00 +0.154 C BRANCH 16 17 ATOM 17 C LIG 1 2.308 0.512 0.904 0.00 0.00 +0.233 C ATOM 18 N LIG 1 3.203 1.056 0.008 0.00 0.00 -0.313 N ATOM 19 H LIG 1 3.079 2.000 -0.332 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 2.378 -0.666 1.260 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 4.244 0.250 -0.608 0.00 0.00 +0.109 C BRANCH 21 22 ATOM 22 C LIG 1 5.426 0.000 0.332 0.00 0.00 +0.057 C BRANCH 22 23 ATOM 23 C LIG 1 6.514 -0.775 -0.325 0.00 0.00 -0.008 A ATOM 24 C LIG 1 7.657 -0.301 -0.936 0.00 0.00 +0.111 A ATOM 25 N LIG 1 8.335 -1.397 -1.383 0.00 0.00 -0.274 N ATOM 26 C LIG 1 9.597 -1.415 -2.083 0.00 0.00 +0.172 C ATOM 27 N LIG 1 7.712 -2.557 -1.113 0.00 0.00 -0.180 NA ATOM 28 C LIG 1 6.608 -2.179 -0.465 0.00 0.00 +0.138 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 29 ATOM 29 N LIG 1 -4.852 -0.740 1.982 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -4.237 -0.938 2.770 0.00 0.00 +0.152 HD BRANCH 29 31 ATOM 31 C LIG 1 -6.236 -0.768 2.266 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -6.753 -1.565 3.306 0.00 0.00 +0.110 A ATOM 33 C LIG 1 -8.129 -1.577 3.499 0.00 0.00 +0.148 A ATOM 34 CL LIG 1 -8.899 -2.503 4.732 0.00 0.00 -0.061 Cl ATOM 35 N LIG 1 -9.012 -0.875 2.754 0.00 0.00 -0.242 NA ATOM 36 C LIG 1 -8.500 -0.120 1.766 0.00 0.00 +0.114 A ATOM 37 C LIG 1 -7.146 -0.041 1.487 0.00 0.00 +0.044 A BRANCH 32 38 ATOM 38 C LIG 1 -5.891 -2.339 4.140 0.00 0.00 +0.104 C ATOM 39 N LIG 1 -5.145 -2.933 4.801 0.00 0.00 -0.191 NA ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 6 29 TORSDOF 9