REMARK Name = BDB013641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.143 2.221 0.472 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.509 3.417 0.140 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 -0.024 4.946 0.741 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 1.628 3.408 -0.696 0.00 0.00 +0.020 A ATOM 5 C LIG 1 2.118 2.206 -1.210 0.00 0.00 +0.006 A ATOM 6 C LIG 1 1.512 0.992 -0.869 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.398 1.015 -0.013 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.371 2.198 1.364 0.00 0.00 +0.146 C BRANCH 8 19 ATOM 9 C LIG 1 -6.748 0.706 0.686 0.00 0.00 +0.129 C ATOM 10 N LIG 1 -5.383 0.271 0.351 0.00 0.00 -0.330 N ATOM 11 C LIG 1 -4.972 -0.836 1.098 0.00 0.00 +0.056 A ATOM 12 C LIG 1 -3.970 -0.880 2.077 0.00 0.00 +0.126 A ATOM 13 C LIG 1 -3.649 -2.079 2.746 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -4.316 -3.262 2.445 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -5.305 -3.253 1.474 0.00 0.00 +0.002 A ATOM 16 S LIG 1 -3.090 0.569 2.569 0.00 0.00 +0.063 S ATOM 17 O LIG 1 -4.032 1.616 2.903 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -2.080 0.185 3.537 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.244 1.004 1.163 0.00 0.00 -0.171 NA ATOM 20 C LIG 1 -3.003 1.038 -0.133 0.00 0.00 +0.128 C ATOM 21 C LIG 1 -5.620 -2.061 0.816 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -4.487 1.394 0.004 0.00 0.00 +0.122 C ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 23 ATOM 23 C LIG 1 1.988 -0.341 -1.439 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 3.495 -0.542 -1.265 0.00 0.00 -0.037 A ATOM 25 C LIG 1 4.408 -0.391 -2.326 0.00 0.00 +0.036 A ATOM 26 C LIG 1 5.779 -0.578 -2.087 0.00 0.00 +0.113 A ATOM 27 N LIG 1 6.847 -0.493 -2.938 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 7.948 -0.744 -2.241 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 7.576 -0.980 -0.968 0.00 0.00 -0.247 N ATOM 30 C LIG 1 8.583 -1.266 0.019 0.00 0.00 +0.175 C ATOM 31 C LIG 1 6.219 -0.893 -0.809 0.00 0.00 +0.089 A ATOM 32 C LIG 1 5.352 -1.040 0.276 0.00 0.00 +0.030 A ATOM 33 C LIG 1 3.986 -0.859 0.018 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 1.480 -0.532 -2.879 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -0.011 -0.762 -2.901 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -0.842 0.114 -3.087 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.361 -2.049 -2.675 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 0.387 -2.665 -2.559 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 6 23 TORSDOF 7