REMARK Name = BDB018011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.857 -0.747 -0.252 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.914 0.157 0.261 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.135 1.350 0.474 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.581 -0.452 0.712 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.557 0.592 0.683 0.00 0.00 +0.066 C ATOM 6 C LIG 1 -1.801 -0.220 0.246 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.901 0.667 -0.292 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.027 0.557 0.529 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.183 1.273 0.305 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.194 2.130 -0.796 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.073 2.255 -1.636 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.610 3.049 -1.137 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.799 -0.363 1.543 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.463 -0.634 2.253 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.911 1.518 -1.386 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.226 -1.190 -0.731 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.522 -0.910 1.458 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.075 -1.773 2.200 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.052 -1.625 -0.125 0.00 0.00 +0.072 C ATOM 20 C LIG 1 1.054 -2.119 -1.157 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.439 -2.118 -0.534 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.725 1.461 1.924 0.00 0.00 -0.040 A ATOM 23 C LIG 1 -1.024 2.825 1.760 0.00 0.00 +0.024 A ATOM 24 C LIG 1 -1.211 3.655 2.867 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -1.584 5.319 2.634 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -1.104 3.145 4.156 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -0.808 1.796 4.337 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.622 0.961 3.231 0.00 0.00 +0.004 A ENDBRANCH 5 22 BRANCH 1 32 ATOM 29 C LIG 1 6.935 0.303 -0.959 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.943 1.281 -1.026 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.605 0.936 -0.791 0.00 0.00 +0.024 A ATOM 32 C LIG 1 4.227 -0.384 -0.499 0.00 0.00 +0.036 A ATOM 33 C LIG 1 5.243 -1.356 -0.463 0.00 0.00 +0.024 A ATOM 34 C LIG 1 6.583 -1.020 -0.695 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 9.113 -0.111 -1.810 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 8.360 0.624 -1.196 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.745 1.783 -0.622 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.084 2.180 -0.024 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -2.072 -2.331 -1.100 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -3.122 -1.946 -2.098 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -4.590 -1.952 -1.745 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -4.039 -3.016 -2.646 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6