REMARK Name = BDB036371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.437 -1.208 -0.904 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.178 -2.363 -0.431 0.00 0.00 -0.040 A ATOM 3 C LIG 1 0.460 -3.567 0.197 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -0.694 -4.579 0.172 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -1.992 -3.767 0.245 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -1.573 -2.492 -0.420 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -2.394 -1.484 -0.895 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.809 -0.319 -1.411 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -0.397 -0.199 -1.419 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.932 -1.005 -0.797 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 4.002 1.533 2.563 0.00 0.00 +0.053 C ATOM 12 C LIG 1 3.197 1.416 1.268 0.00 0.00 +0.186 C ATOM 13 O LIG 1 3.976 1.375 0.072 0.00 0.00 -0.486 OA ATOM 14 C LIG 1 5.036 0.521 0.002 0.00 0.00 +0.147 A ATOM 15 C LIG 1 5.098 -0.815 0.399 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.286 -1.550 0.211 0.00 0.00 +0.032 A ATOM 17 C LIG 1 7.409 -0.956 -0.370 0.00 0.00 +0.002 A ATOM 18 C LIG 1 7.348 0.370 -0.781 0.00 0.00 +0.004 A ATOM 19 S LIG 1 3.743 -1.706 1.097 0.00 0.00 +0.065 S ATOM 20 O LIG 1 3.725 -3.013 0.478 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 3.853 -1.584 2.534 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 2.360 -0.895 0.617 0.00 0.00 -0.169 NA ATOM 23 C LIG 1 6.167 1.096 -0.605 0.00 0.00 +0.047 A ATOM 24 C LIG 1 2.055 0.390 1.282 0.00 0.00 +0.154 C ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 25 ATOM 25 C LIG 1 -2.668 0.837 -1.930 0.00 0.00 +0.061 C BRANCH 25 26 ATOM 26 C LIG 1 -3.496 1.468 -0.800 0.00 0.00 -0.019 A ATOM 27 C LIG 1 -4.837 1.178 -0.480 0.00 0.00 +0.074 A ATOM 28 CL LIG 1 -5.856 0.070 -1.295 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 -5.468 1.799 0.618 0.00 0.00 +0.131 A ATOM 30 N LIG 1 -6.739 1.689 1.133 0.00 0.00 -0.128 NA ATOM 31 N LIG 1 -6.833 2.477 2.193 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 -5.647 3.094 2.343 0.00 0.00 -0.247 N ATOM 33 C LIG 1 -5.467 4.027 3.422 0.00 0.00 +0.175 C ATOM 34 C LIG 1 -4.744 2.703 1.389 0.00 0.00 +0.090 A ATOM 35 C LIG 1 -3.412 3.025 1.127 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -2.813 2.390 0.030 0.00 0.00 +0.008 A ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 C LIG 1 -3.407 0.437 -3.218 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 -2.448 0.388 -4.386 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -1.650 1.276 -4.652 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.574 -0.712 -5.155 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -3.222 -1.364 -4.830 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 8 25 TORSDOF 7