REMARK Name = BDB005770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.931 -0.068 1.182 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.232 -0.474 0.557 0.00 0.00 -0.310 N ATOM 3 C LIG 1 0.821 -1.444 1.351 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.028 -1.445 2.500 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.352 -2.253 3.588 0.00 0.00 +0.061 A ATOM 6 C LIG 1 1.480 -3.031 3.428 0.00 0.00 +0.112 A ATOM 7 N LIG 1 2.251 -3.070 2.310 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.927 -2.294 1.240 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.041 -0.602 2.373 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.919 -3.921 4.516 0.00 0.00 +0.201 A ATOM 11 N LIG 1 3.007 -4.681 4.339 0.00 0.00 -0.270 N ATOM 12 H LIG 1 3.585 -4.725 3.516 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 3.176 -5.385 5.465 0.00 0.00 +0.440 A ATOM 14 O LIG 1 4.064 -6.193 5.683 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 2.175 -5.043 6.343 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.363 -4.070 5.672 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.769 -2.462 0.067 0.00 0.00 +0.022 A ATOM 18 C LIG 1 4.121 -2.093 0.078 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.901 -2.282 -1.058 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 6.551 -1.812 -1.069 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.314 -2.849 -2.177 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.019 -3.239 -2.228 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.286 -3.049 -1.103 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 -3.449 2.465 0.686 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -2.184 1.955 1.371 0.00 0.00 +0.140 C ATOM 26 N LIG 1 -1.804 0.777 0.575 0.00 0.00 -0.293 N ATOM 27 C LIG 1 -3.066 0.139 0.093 0.00 0.00 +0.111 C ATOM 28 C LIG 1 -4.178 1.159 0.400 0.00 0.00 +0.058 C BRANCH 27 29 ATOM 29 C LIG 1 -2.911 -0.296 -1.371 0.00 0.00 +0.088 C ATOM 30 C LIG 1 -4.027 -0.253 -2.396 0.00 0.00 +0.040 C ATOM 31 C LIG 1 -2.906 0.742 -2.474 0.00 0.00 +0.040 C BRANCH 29 32 ATOM 32 O LIG 1 -1.944 -1.366 -1.589 0.00 0.00 -0.375 OA ATOM 33 C LIG 1 -2.376 -2.647 -1.145 0.00 0.00 +0.194 C ENDBRANCH 29 32 ENDBRANCH 27 29 BRANCH 24 35 ATOM 34 C LIG 1 -5.272 3.969 0.889 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -4.184 3.331 1.544 0.00 0.00 -0.378 OA ENDBRANCH 24 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.717 0.056 -0.708 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 1.968 0.955 -0.592 0.00 0.00 +0.009 C ATOM 38 C LIG 1 1.692 2.304 0.103 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.563 3.498 -0.848 0.00 0.00 +0.003 C ATOM 40 C LIG 1 0.906 3.116 -2.174 0.00 0.00 -0.014 C ATOM 41 C LIG 1 0.711 4.339 -3.068 0.00 0.00 +0.007 C ATOM 42 C LIG 1 1.714 2.028 -2.904 0.00 0.00 +0.003 C ATOM 43 C LIG 1 2.591 1.183 -1.975 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8