REMARK Name = BDB030451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.187 -0.537 1.927 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.156 -1.096 0.584 0.00 0.00 +0.256 A ATOM 3 O LIG 1 1.321 -1.401 0.329 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.892 -1.230 -0.331 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -0.528 -1.651 -1.681 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -2.237 -0.950 -0.024 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -2.534 -0.533 1.236 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.476 -0.298 2.199 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.930 -0.233 1.711 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -4.157 0.653 2.529 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -4.932 -1.023 1.242 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -4.781 -1.580 0.409 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -5.877 -0.746 1.465 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.229 -1.151 -0.986 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -3.015 -1.946 -1.589 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.751 -0.111 -1.812 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -4.503 -0.472 -2.944 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -4.635 -1.773 -3.250 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.109 0.473 -3.766 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -4.979 1.821 -3.449 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -5.873 3.257 -4.655 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -4.258 2.212 -2.320 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.657 1.249 -1.498 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.927 -0.266 2.906 0.00 0.00 +0.078 C BRANCH 24 28 ATOM 25 C LIG 1 3.619 1.755 1.209 0.00 0.00 +0.175 A ATOM 26 C LIG 1 2.966 0.678 1.788 0.00 0.00 +0.168 A ATOM 27 F LIG 1 3.440 -0.568 1.652 0.00 0.00 -0.202 F ATOM 28 C LIG 1 1.784 0.902 2.486 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.369 2.226 2.664 0.00 0.00 +0.026 A ATOM 30 C LIG 1 2.142 3.247 2.120 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.259 3.042 1.385 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 4.659 1.606 0.259 0.00 0.00 -0.187 N ATOM 33 H LIG 1 5.064 2.531 0.114 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 4.135 1.062 -1.246 0.00 0.00 +0.110 S ATOM 35 O LIG 1 5.224 1.297 -2.164 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 2.809 1.567 -1.509 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 3.998 -0.583 -1.015 0.00 0.00 -0.177 NA ATOM 38 H LIG 1 3.163 -0.839 -0.471 0.00 0.00 +0.149 HD BRANCH 37 40 ATOM 39 C LIG 1 4.905 -2.820 -0.757 0.00 0.00 +0.022 C ATOM 40 C LIG 1 5.213 -1.335 -0.688 0.00 0.00 +0.104 C ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9