REMARK Name = BDB016872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.641 0.698 0.006 0.00 0.00 -0.236 N ATOM 2 C LIG 1 0.663 -0.337 0.489 0.00 0.00 +0.162 C ATOM 3 C LIG 1 -0.605 0.362 0.240 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.438 1.568 -0.351 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.623 2.175 -0.578 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -2.538 1.319 -0.131 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -1.944 0.179 0.417 0.00 0.00 -0.323 N ATOM 8 C LIG 1 0.965 1.838 -0.547 0.00 0.00 +0.273 C ATOM 9 O LIG 1 1.420 2.837 -1.078 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 5.519 -1.805 1.793 0.00 0.00 +0.048 C ATOM 11 C LIG 1 4.924 -0.641 1.045 0.00 0.00 -0.001 A ATOM 12 C LIG 1 5.721 0.384 0.471 0.00 0.00 +0.181 A ATOM 13 N LIG 1 5.084 1.412 -0.184 0.00 0.00 -0.195 N ATOM 14 C LIG 1 6.088 2.243 -0.618 0.00 0.00 +0.152 A ATOM 15 N LIG 1 7.255 1.747 -0.252 0.00 0.00 -0.132 NA ATOM 16 C LIG 1 5.833 3.485 -1.376 0.00 0.00 +0.090 C ATOM 17 N LIG 1 3.749 1.574 -0.366 0.00 0.00 -0.148 NA ATOM 18 C LIG 1 3.018 0.636 0.147 0.00 0.00 +0.150 A ATOM 19 N LIG 1 7.023 0.576 0.435 0.00 0.00 -0.128 NA ATOM 20 C LIG 1 3.588 -0.531 0.900 0.00 0.00 +0.053 A ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 0.757 -1.653 -0.270 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.677 -2.870 0.430 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.743 -4.090 -0.248 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.886 -4.106 -1.633 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 0.963 -5.608 -2.466 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 0.961 -2.913 -2.346 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.894 -1.692 -1.670 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 -3.947 1.517 -0.149 0.00 0.00 -0.005 C ATOM 29 C LIG 1 -4.657 2.485 0.774 0.00 0.00 +0.066 C ATOM 30 C LIG 1 -6.020 2.892 0.221 0.00 0.00 +0.165 C ATOM 31 O LIG 1 -6.738 1.725 -0.182 0.00 0.00 -0.375 OA ATOM 32 C LIG 1 -6.127 1.108 -1.318 0.00 0.00 +0.187 C ATOM 33 C LIG 1 -4.649 0.930 -1.139 0.00 0.00 +0.008 C ENDBRANCH 6 28 BRANCH 7 34 ATOM 34 C LIG 1 -2.538 -0.987 1.064 0.00 0.00 +0.083 C ATOM 35 C LIG 1 -3.544 -0.667 2.168 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -3.095 -1.998 0.063 0.00 0.00 +0.030 C ENDBRANCH 7 34 TORSDOF 4