REMARK Name = BDB030447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.796 -1.662 -0.034 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.347 -2.592 -1.108 0.00 0.00 +0.256 A ATOM 3 O LIG 1 1.148 -3.395 -1.583 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.985 -2.489 -1.511 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.375 -3.326 -2.643 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -1.917 -1.593 -0.942 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -1.442 -0.686 -0.047 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -0.083 -0.774 0.452 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.344 0.400 0.478 0.00 0.00 +0.270 C ATOM 10 N LIG 1 -1.695 1.608 0.660 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -0.876 1.792 0.091 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.545 0.215 0.641 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -2.577 2.714 0.763 0.00 0.00 -0.274 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.466 3.351 2.052 0.00 0.00 +0.087 C ATOM 15 C LIG 1 -2.820 2.389 3.194 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.489 4.496 2.030 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -1.062 3.941 2.241 0.00 0.00 +0.043 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 18 ATOM 18 N LIG 1 -3.256 -1.601 -1.352 0.00 0.00 -0.298 N ATOM 19 H LIG 1 -3.763 -0.760 -1.037 0.00 0.00 +0.154 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.163 -2.681 -1.127 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -5.462 -2.591 -1.659 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -5.821 -1.492 -2.339 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -6.399 -3.608 -1.500 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -6.042 -4.750 -0.790 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -7.418 -6.284 -0.543 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -4.765 -4.867 -0.240 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -3.831 -3.836 -0.407 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 1 28 ATOM 28 C LIG 1 2.201 -1.807 0.482 0.00 0.00 +0.078 C BRANCH 28 32 ATOM 29 C LIG 1 4.370 1.040 -0.774 0.00 0.00 +0.175 A ATOM 30 C LIG 1 3.445 0.330 -0.013 0.00 0.00 +0.168 A ATOM 31 F LIG 1 2.777 0.937 0.981 0.00 0.00 -0.202 F ATOM 32 C LIG 1 3.201 -1.009 -0.313 0.00 0.00 -0.003 A ATOM 33 C LIG 1 3.893 -1.571 -1.390 0.00 0.00 +0.026 A ATOM 34 C LIG 1 4.791 -0.782 -2.098 0.00 0.00 +0.113 A ATOM 35 N LIG 1 5.046 0.515 -1.812 0.00 0.00 -0.236 NA BRANCH 29 36 ATOM 36 N LIG 1 4.707 2.384 -0.450 0.00 0.00 -0.187 N ATOM 37 H LIG 1 3.913 2.862 -0.029 0.00 0.00 +0.176 HD BRANCH 36 38 ATOM 38 S LIG 1 5.961 2.513 0.652 0.00 0.00 +0.110 S ATOM 39 O LIG 1 5.792 1.530 1.697 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 6.092 3.914 0.975 0.00 0.00 -0.138 OA BRANCH 38 42 ATOM 41 C LIG 1 7.643 2.924 -1.383 0.00 0.00 +0.129 C ATOM 42 N LIG 1 7.299 2.072 -0.240 0.00 0.00 -0.180 NA ATOM 43 H LIG 1 8.086 1.896 0.382 0.00 0.00 +0.149 HD ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 10