REMARK Name = BDB036298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.115 -0.317 -1.273 0.00 0.00 -0.017 A ATOM 2 C LIG 1 0.246 0.540 -2.393 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.522 1.700 -2.527 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.203 2.411 -3.734 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.771 1.792 -4.478 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.461 2.014 -1.511 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.642 1.183 -0.396 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.316 0.358 -3.743 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.845 0.035 -0.300 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.960 -1.560 -1.069 0.00 0.00 +0.145 C BRANCH 10 23 ATOM 11 C LIG 1 3.534 0.736 -0.048 0.00 0.00 +0.189 C ATOM 12 O LIG 1 4.549 0.449 -1.036 0.00 0.00 -0.485 OA ATOM 13 C LIG 1 5.399 -0.588 -0.812 0.00 0.00 +0.150 A ATOM 14 C LIG 1 5.066 -1.943 -0.849 0.00 0.00 +0.148 A ATOM 15 C LIG 1 6.060 -2.921 -0.662 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.386 -2.540 -0.479 0.00 0.00 +0.078 A ATOM 17 C LIG 1 7.723 -1.191 -0.489 0.00 0.00 +0.145 A ATOM 18 F LIG 1 8.995 -0.799 -0.328 0.00 0.00 -0.204 F ATOM 19 CL LIG 1 8.592 -3.746 -0.252 0.00 0.00 -0.081 Cl ATOM 20 S LIG 1 3.424 -2.556 -1.103 0.00 0.00 +0.065 S ATOM 21 O LIG 1 3.320 -2.963 -2.485 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 3.171 -3.497 -0.028 0.00 0.00 -0.153 OA ATOM 23 N LIG 1 2.388 -1.252 -0.840 0.00 0.00 -0.169 NA ATOM 24 C LIG 1 6.741 -0.220 -0.666 0.00 0.00 +0.087 A ATOM 25 C LIG 1 2.686 -0.470 0.381 0.00 0.00 +0.154 C BRANCH 11 27 ATOM 26 C LIG 1 4.746 0.832 2.249 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.082 1.591 1.109 0.00 0.00 +0.042 C ENDBRANCH 11 27 ENDBRANCH 10 23 ENDBRANCH 1 10 BRANCH 7 28 ATOM 28 C LIG 1 -2.636 1.481 0.729 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 -3.701 0.381 0.919 0.00 0.00 -0.034 A ATOM 30 C LIG 1 -4.574 -0.077 -0.110 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -4.513 0.415 -1.527 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -5.510 -1.082 0.236 0.00 0.00 +0.116 A ATOM 33 N LIG 1 -6.457 -1.707 -0.538 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -7.109 -2.578 0.218 0.00 0.00 -0.065 NA ATOM 35 N LIG 1 -6.575 -2.517 1.451 0.00 0.00 -0.247 N ATOM 36 C LIG 1 -7.093 -3.372 2.485 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -5.572 -1.587 1.529 0.00 0.00 +0.089 A ATOM 38 C LIG 1 -4.741 -1.151 2.556 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -3.813 -0.161 2.223 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -3.325 2.861 0.734 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 -2.368 3.977 1.082 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -1.254 3.834 1.559 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -2.893 5.201 0.840 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -3.806 5.189 0.494 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 7 28 TORSDOF 8