REMARK Name = BDB064302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.101 -0.394 0.639 0.00 0.00 +0.137 C ATOM 2 N LIG 1 -0.926 -0.727 1.327 0.00 0.00 -0.214 N ATOM 3 C LIG 1 0.226 0.018 1.610 0.00 0.00 +0.312 C ATOM 4 N LIG 1 0.597 0.982 0.677 0.00 0.00 -0.283 N ATOM 5 C LIG 1 0.746 0.609 -0.731 0.00 0.00 +0.124 C ATOM 6 C LIG 1 2.171 0.081 -1.014 0.00 0.00 +0.103 C ATOM 7 N LIG 1 3.221 1.051 -0.626 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 3.035 1.429 0.802 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.612 1.950 1.090 0.00 0.00 +0.124 C ATOM 10 O LIG 1 0.884 -0.170 2.638 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -1.006 -2.133 1.697 0.00 0.00 +0.148 C ATOM 12 C LIG 1 -2.532 -2.490 1.309 0.00 0.00 +0.125 C ATOM 13 C LIG 1 -3.510 -2.398 2.519 0.00 0.00 +0.045 C ATOM 14 N LIG 1 -2.959 -1.348 0.430 0.00 0.00 -0.253 NA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 0.089 -2.885 0.886 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.276 -3.361 1.482 0.00 0.00 +0.008 A ATOM 17 C LIG 1 2.271 -3.991 0.724 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.107 -4.146 -0.648 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.340 -4.898 -1.581 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.960 -3.670 -1.270 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.030 -3.037 -0.512 0.00 0.00 +0.008 A ENDBRANCH 11 15 BRANCH 12 22 ATOM 22 C LIG 1 -2.794 -3.862 0.668 0.00 0.00 -0.017 A ATOM 23 C LIG 1 -3.544 -3.978 -0.517 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -3.784 -5.225 -1.098 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.291 -6.376 -0.492 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -3.591 -7.914 -1.205 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.564 -6.291 0.691 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.324 -5.043 1.272 0.00 0.00 +0.007 A ENDBRANCH 12 22 BRANCH 1 30 ATOM 29 C LIG 1 -2.339 2.088 0.973 0.00 0.00 +0.131 A ATOM 30 C LIG 1 -2.372 0.968 0.142 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -2.743 1.121 -1.195 0.00 0.00 +0.015 A ATOM 32 C LIG 1 -3.002 2.394 -1.716 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -2.913 3.544 -0.911 0.00 0.00 -0.038 A ATOM 34 C LIG 1 -2.576 3.361 0.446 0.00 0.00 +0.050 A BRANCH 33 35 ATOM 35 C LIG 1 -3.163 4.962 -1.456 0.00 0.00 -0.013 C ATOM 36 C LIG 1 -3.581 4.994 -2.945 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -1.871 5.796 -1.326 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -4.291 5.644 -0.652 0.00 0.00 +0.015 C ENDBRANCH 33 35 BRANCH 29 39 ATOM 39 O LIG 1 -2.023 1.993 2.302 0.00 0.00 -0.492 OA BRANCH 39 41 ATOM 40 C LIG 1 -2.772 1.488 4.507 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -3.205 1.799 3.086 0.00 0.00 +0.226 C ENDBRANCH 39 41 ENDBRANCH 29 39 ENDBRANCH 1 30 BRANCH 11 42 ATOM 42 N LIG 1 -0.819 -2.251 3.152 0.00 0.00 -0.304 NA ATOM 43 H LIG 1 -0.015 -1.668 3.404 0.00 0.00 +0.121 HD ATOM 44 H LIG 1 -0.596 -3.209 3.396 0.00 0.00 +0.121 HD ENDBRANCH 11 42 BRANCH 7 45 ATOM 45 C LIG 1 4.578 0.508 -0.820 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 4.972 0.441 -2.302 0.00 0.00 +0.038 C BRANCH 46 47 ATOM 47 C LIG 1 6.324 -0.226 -2.542 0.00 0.00 +0.167 C BRANCH 47 48 ATOM 48 S LIG 1 7.702 0.677 -1.860 0.00 0.00 -0.034 S ATOM 49 O LIG 1 7.662 2.032 -2.375 0.00 0.00 -0.175 OA ATOM 50 O LIG 1 7.753 0.417 -0.434 0.00 0.00 -0.175 OA ATOM 51 C LIG 1 9.104 -0.130 -2.594 0.00 0.00 +0.194 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 7 45 TORSDOF 11