REMARK Name = BDB029938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.692 -1.685 -2.635 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.081 -2.475 -2.857 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.645 -1.444 -1.148 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -2.131 -1.999 -2.311 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -2.744 -2.084 -3.125 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -1.934 -0.956 -0.272 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -6.062 -0.860 0.399 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.673 -0.896 0.185 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -4.126 -1.438 -0.990 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -4.989 -1.947 -1.960 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -4.501 -2.466 -3.098 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -6.369 -1.917 -1.760 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -7.435 -2.548 -2.959 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.907 -1.378 -0.590 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -9.004 0.709 4.084 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -7.869 0.403 3.251 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -7.899 -0.214 2.030 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -6.579 -0.286 1.633 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -5.766 0.275 2.591 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -6.569 0.679 3.549 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.409 -0.330 -3.606 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.670 -0.688 -4.502 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.695 0.093 -4.124 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.166 0.885 -2.422 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 1.645 0.770 -2.027 0.00 0.00 +0.012 C ATOM 26 C LIG 1 1.944 -0.474 -1.178 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.401 -0.521 -0.717 0.00 0.00 +0.022 C ATOM 28 C LIG 1 3.812 0.753 0.028 0.00 0.00 +0.073 C ATOM 29 C LIG 1 3.521 1.992 -0.821 0.00 0.00 +0.022 C ATOM 30 C LIG 1 2.062 2.041 -1.265 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 5.224 0.710 0.381 0.00 0.00 -0.312 N ATOM 32 H LIG 1 5.902 0.993 -0.314 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.683 0.028 1.493 0.00 0.00 +0.216 C ATOM 34 O LIG 1 4.916 -0.497 2.301 0.00 0.00 -0.276 OA BRANCH 33 35 ATOM 35 C LIG 1 7.229 -0.010 1.596 0.00 0.00 +0.075 C ATOM 36 C LIG 1 7.997 1.342 1.594 0.00 0.00 +0.013 C ATOM 37 C LIG 1 8.989 0.708 2.587 0.00 0.00 +0.001 C ATOM 38 C LIG 1 7.852 -0.244 3.001 0.00 0.00 +0.013 C ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8