REMARK Name = BDB030368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.271 -0.861 0.049 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -1.466 0.468 0.496 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -0.507 0.985 1.380 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -0.594 2.247 1.828 0.00 0.00 -0.200 F ATOM 5 C LIG 1 0.593 0.229 1.788 0.00 0.00 +0.164 A ATOM 6 F LIG 1 1.477 0.772 2.639 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.794 -1.075 1.329 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -0.148 -1.615 0.446 0.00 0.00 +0.022 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 -2.651 -2.757 -0.574 0.00 0.00 -0.191 N ATOM 10 H LIG 1 -2.131 -3.338 0.070 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 -2.258 -1.470 -0.883 0.00 0.00 +0.269 C ATOM 12 O LIG 1 -2.678 -0.807 -1.826 0.00 0.00 -0.268 OA BRANCH 9 14 ATOM 13 C LIG 1 -4.693 -3.372 -1.451 0.00 0.00 +0.226 C ATOM 14 O LIG 1 -3.281 -3.457 -1.630 0.00 0.00 -0.283 OA ENDBRANCH 9 14 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 N LIG 1 -2.624 1.175 0.098 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -2.918 0.943 -0.861 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -3.357 2.237 0.655 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -4.127 3.054 -0.192 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -4.157 2.790 -1.508 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -4.867 4.133 0.285 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -4.848 4.415 1.646 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -5.942 6.017 2.387 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -4.101 3.622 2.516 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -3.361 2.540 2.019 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 7 25 ATOM 25 C LIG 1 2.012 -1.859 1.755 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 3.023 -2.056 0.656 0.00 0.00 -0.003 A ATOM 27 C LIG 1 3.787 -0.984 0.193 0.00 0.00 +0.168 A ATOM 28 F LIG 1 3.666 0.222 0.766 0.00 0.00 -0.202 F ATOM 29 C LIG 1 4.685 -1.196 -0.847 0.00 0.00 +0.173 A ATOM 30 N LIG 1 4.919 -2.399 -1.409 0.00 0.00 -0.236 NA ATOM 31 C LIG 1 4.173 -3.427 -0.947 0.00 0.00 +0.113 A ATOM 32 C LIG 1 3.224 -3.307 0.062 0.00 0.00 +0.026 A BRANCH 29 33 ATOM 33 N LIG 1 5.514 -0.193 -1.402 0.00 0.00 -0.202 N ATOM 34 H LIG 1 6.148 -0.612 -2.083 0.00 0.00 +0.175 HD BRANCH 33 35 ATOM 35 S LIG 1 4.726 1.119 -2.100 0.00 0.00 +0.041 S ATOM 36 O LIG 1 5.438 1.386 -3.333 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 3.294 0.919 -2.090 0.00 0.00 -0.155 OA ATOM 38 C LIG 1 5.140 2.425 -0.964 0.00 0.00 +0.218 C ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 8