REMARK Name = BDB031453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.214 0.602 0.538 0.00 0.00 +0.192 C ATOM 2 N LIG 1 1.532 0.379 -0.879 0.00 0.00 -0.256 N ATOM 3 C LIG 1 0.517 -0.253 -1.569 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.481 -0.543 -2.749 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.542 -0.551 -0.610 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -1.742 -1.206 -0.826 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.603 -1.425 0.271 0.00 0.00 -0.011 A ATOM 8 C LIG 1 -2.187 -0.966 1.546 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.963 -0.306 1.733 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.142 -0.089 0.636 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.046 2.087 0.925 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.810 3.082 -0.046 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.622 4.420 0.317 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.645 4.785 1.659 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 0.409 6.429 2.105 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.846 3.822 2.642 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.034 2.485 2.277 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 3.309 0.376 1.756 0.00 0.00 +0.197 C ATOM 19 O LIG 1 2.078 -0.196 1.346 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 -3.939 -2.144 0.051 0.00 0.00 +0.116 C ATOM 21 C LIG 1 -4.633 -2.663 1.317 0.00 0.00 +0.052 C BRANCH 20 22 ATOM 22 C LIG 1 -4.805 -1.149 -0.672 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -5.248 0.097 -0.263 0.00 0.00 +0.111 A ATOM 24 N LIG 1 -6.009 0.595 -1.279 0.00 0.00 -0.284 N ATOM 25 H LIG 1 -6.486 1.489 -1.328 0.00 0.00 +0.188 HD ATOM 26 N LIG 1 -6.118 -0.240 -2.321 0.00 0.00 -0.182 NA ATOM 27 C LIG 1 -5.389 -1.296 -1.955 0.00 0.00 +0.141 A ENDBRANCH 20 22 BRANCH 20 28 ATOM 28 O LIG 1 -3.700 -3.306 -0.756 0.00 0.00 -0.379 OA ATOM 29 H LIG 1 -2.842 -3.671 -0.481 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 7 20 BRANCH 2 30 ATOM 30 C LIG 1 2.786 0.745 -1.520 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 3.860 -0.324 -1.474 0.00 0.00 +0.059 A ATOM 32 N LIG 1 5.043 0.014 -0.892 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 6.019 -0.928 -0.866 0.00 0.00 +0.131 A ATOM 34 C LIG 1 5.878 -2.200 -1.396 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 7.162 -3.336 -1.319 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 4.672 -2.531 -1.996 0.00 0.00 +0.023 A ATOM 37 C LIG 1 3.651 -1.582 -2.041 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7