REMARK Name = BDB030369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.317 1.010 0.318 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.544 -0.060 1.187 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.341 -0.314 2.162 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.665 -0.881 1.056 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.774 -1.923 1.894 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.618 -0.667 0.048 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.396 0.434 -0.815 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -1.255 1.251 -0.692 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.363 0.712 -1.907 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -3.761 2.026 -2.026 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -3.259 2.785 -1.583 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.751 -0.220 -2.604 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -4.358 2.354 -3.268 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -5.774 2.343 -3.105 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -3.788 -1.444 -0.100 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -4.083 -1.539 -1.081 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.542 -2.244 0.777 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -5.329 -3.282 0.248 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -5.354 -3.474 -1.081 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.091 -4.125 1.053 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -6.076 -3.935 2.430 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -7.202 -5.175 3.659 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -5.311 -2.911 2.989 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -4.551 -2.072 2.164 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 0.924 1.858 0.453 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 4.345 0.225 0.446 0.00 0.00 +0.173 A ATOM 27 C LIG 1 3.196 0.862 0.903 0.00 0.00 +0.168 A ATOM 28 F LIG 1 3.069 1.176 2.201 0.00 0.00 -0.202 F ATOM 29 C LIG 1 2.183 1.168 -0.004 0.00 0.00 -0.003 A ATOM 30 C LIG 1 2.387 0.823 -1.347 0.00 0.00 +0.026 A ATOM 31 C LIG 1 3.573 0.194 -1.708 0.00 0.00 +0.113 A ATOM 32 N LIG 1 4.564 -0.109 -0.841 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 5.429 -0.035 1.320 0.00 0.00 -0.202 N ATOM 34 H LIG 1 5.155 -0.111 2.300 0.00 0.00 +0.175 HD BRANCH 33 35 ATOM 35 S LIG 1 6.690 1.071 1.197 0.00 0.00 +0.044 S ATOM 36 O LIG 1 7.377 0.996 2.470 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 6.184 2.335 0.706 0.00 0.00 -0.155 OA BRANCH 35 39 ATOM 38 C LIG 1 9.026 1.087 -0.222 0.00 0.00 +0.030 C ATOM 39 C LIG 1 7.738 0.308 -0.040 0.00 0.00 +0.185 C ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9