REMARK Name = BDB013538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.586 0.690 1.113 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.457 2.083 0.949 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.504 3.049 1.432 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.314 2.591 0.312 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.695 1.742 -0.148 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.593 0.357 0.018 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.547 -0.149 0.661 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.775 0.055 1.814 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.981 -0.125 -0.480 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -6.153 -0.856 -0.078 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -6.498 -0.592 1.216 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -5.791 -1.076 2.314 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -6.213 -0.766 3.614 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -7.355 0.013 3.807 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.080 0.472 2.707 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -4.367 -2.102 2.090 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -4.770 -3.267 1.334 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.733 -2.248 3.387 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -3.328 -1.148 1.139 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -7.656 0.163 1.414 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.722 -0.986 -0.291 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -5.356 -0.881 -2.915 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.175 0.284 -1.951 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 1.662 -0.610 -0.492 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 2.993 -0.448 0.265 0.00 0.00 -0.036 A ATOM 26 C LIG 1 3.277 -1.199 1.431 0.00 0.00 -0.044 A ATOM 27 C LIG 1 2.317 -2.211 2.001 0.00 0.00 +0.044 C ATOM 28 C LIG 1 4.498 -1.001 2.098 0.00 0.00 +0.042 A ATOM 29 C LIG 1 5.424 -0.077 1.627 0.00 0.00 +0.127 A ATOM 30 F LIG 1 6.566 0.096 2.309 0.00 0.00 -0.205 F ATOM 31 C LIG 1 5.176 0.675 0.483 0.00 0.00 -0.011 A ATOM 32 C LIG 1 3.954 0.489 -0.180 0.00 0.00 +0.011 A BRANCH 31 33 ATOM 33 C LIG 1 6.169 1.700 -0.002 0.00 0.00 +0.053 C BRANCH 33 34 ATOM 34 C LIG 1 7.556 1.160 -0.408 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 7.671 0.751 -1.825 0.00 0.00 -0.308 NA ATOM 36 C LIG 1 9.086 0.590 -2.178 0.00 0.00 +0.104 C ATOM 37 C LIG 1 6.962 -0.501 -2.095 0.00 0.00 +0.104 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 24 25 BRANCH 24 38 ATOM 38 C LIG 1 1.824 -0.531 -2.025 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 0.613 -1.049 -2.754 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -0.290 -1.742 -2.318 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 0.626 -0.693 -4.056 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -0.182 -1.107 -4.426 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 24 38 ENDBRANCH 6 24 TORSDOF 11