REMARK Name = BDB022241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.984 -0.750 0.023 0.00 0.00 +0.032 A ATOM 2 C LIG 1 -0.238 -0.198 -0.386 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.098 0.484 0.504 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.402 1.038 0.043 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.101 1.766 0.924 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -2.680 2.002 2.321 0.00 0.00 +0.253 A ATOM 7 N LIG 1 -1.501 1.408 2.736 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.078 1.611 4.113 0.00 0.00 +0.152 C ATOM 9 O LIG 1 -3.401 2.693 3.038 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -0.687 0.657 1.838 0.00 0.00 +0.054 A ATOM 11 C LIG 1 0.534 0.101 2.252 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.353 -0.595 1.356 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 1.798 -1.383 -0.937 0.00 0.00 -0.313 N ATOM 14 H LIG 1 1.263 -1.746 -1.724 0.00 0.00 +0.152 HD BRANCH 13 20 ATOM 15 C LIG 1 5.456 -0.989 -0.378 0.00 0.00 +0.129 A ATOM 16 N LIG 1 5.981 -2.040 -1.043 0.00 0.00 -0.229 NA ATOM 17 C LIG 1 5.114 -2.852 -1.683 0.00 0.00 +0.149 A ATOM 18 CL LIG 1 5.915 -4.145 -2.494 0.00 0.00 -0.061 Cl ATOM 19 C LIG 1 3.736 -2.684 -1.699 0.00 0.00 +0.110 A ATOM 20 C LIG 1 3.196 -1.587 -1.005 0.00 0.00 +0.054 A ATOM 21 C LIG 1 4.087 -0.737 -0.335 0.00 0.00 +0.057 A BRANCH 15 25 ATOM 22 C LIG 1 8.539 -1.019 -0.582 0.00 0.00 +0.128 C ATOM 23 N LIG 1 7.746 -0.144 0.248 0.00 0.00 -0.313 N ATOM 24 H LIG 1 8.233 0.533 0.822 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 6.378 -0.068 0.368 0.00 0.00 +0.262 C ATOM 26 O LIG 1 5.903 0.788 1.116 0.00 0.00 -0.269 OA ENDBRANCH 15 25 BRANCH 19 27 ATOM 27 C LIG 1 2.896 -3.602 -2.401 0.00 0.00 +0.104 C ATOM 28 N LIG 1 2.175 -4.309 -2.972 0.00 0.00 -0.191 NA ENDBRANCH 19 27 ENDBRANCH 13 20 ENDBRANCH 1 13 BRANCH 4 29 ATOM 29 N LIG 1 -2.792 0.728 -1.263 0.00 0.00 -0.334 N ATOM 30 H LIG 1 -2.697 -0.280 -1.406 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.012 1.170 -1.978 0.00 0.00 +0.135 C ATOM 32 C LIG 1 -4.005 2.679 -2.220 0.00 0.00 +0.036 C BRANCH 31 33 ATOM 33 C LIG 1 -5.295 0.609 -1.366 0.00 0.00 +0.149 A ATOM 34 N LIG 1 -5.427 -0.739 -1.358 0.00 0.00 -0.238 NA ATOM 35 C LIG 1 -6.538 -1.231 -0.777 0.00 0.00 +0.114 A ATOM 36 C LIG 1 -7.512 -0.444 -0.212 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -7.292 0.910 -0.275 0.00 0.00 +0.114 A ATOM 38 N LIG 1 -6.203 1.461 -0.843 0.00 0.00 -0.238 NA ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 7