REMARK Name = BDB030145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.387 0.570 1.201 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.364 0.618 0.169 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.843 0.599 1.681 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.998 0.213 2.617 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.802 0.474 0.691 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.513 0.605 -0.497 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.196 0.167 1.108 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.550 -0.059 2.436 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.620 -0.013 3.405 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.873 -0.341 2.774 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 6.313 -0.618 4.417 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.861 -0.403 1.788 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.529 -0.181 0.446 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.192 0.104 0.119 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.527 -0.231 -0.612 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.253 0.129 -1.913 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 8.375 -0.044 -2.574 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.363 -0.506 -1.757 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.712 -0.808 -2.159 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.843 -0.632 -0.499 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.477 -0.804 1.726 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.080 -1.184 3.009 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.512 -1.734 0.619 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.110 -0.124 1.988 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -4.346 0.482 -0.649 0.00 0.00 +0.078 C ATOM 26 C LIG 1 -3.170 -0.498 -0.398 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.697 0.470 0.721 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -4.183 0.901 0.837 0.00 0.00 +0.027 C BRANCH 25 32 ATOM 29 N LIG 1 -7.968 0.277 -1.394 0.00 0.00 -0.300 N ATOM 30 H LIG 1 -7.871 -0.298 -2.216 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -6.772 0.796 -0.961 0.00 0.00 +0.302 C ATOM 32 N LIG 1 -5.690 -0.077 -1.002 0.00 0.00 -0.286 N ATOM 33 C LIG 1 -5.795 -1.511 -1.255 0.00 0.00 +0.134 C ATOM 34 O LIG 1 -6.669 1.954 -0.561 0.00 0.00 -0.253 OA BRANCH 29 36 ATOM 35 C LIG 1 -9.750 1.223 0.024 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -9.167 1.093 -1.373 0.00 0.00 +0.102 C ENDBRANCH 29 36 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8