REMARK Name = BDB014528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.004 3.192 -0.589 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.524 3.171 0.860 0.00 0.00 +0.251 C ATOM 3 N LIG 1 0.580 2.433 1.196 0.00 0.00 -0.310 N ATOM 4 H LIG 1 0.727 2.431 2.200 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.074 3.841 1.734 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 1.106 1.295 0.447 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 2.603 1.089 0.720 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 3.305 2.262 0.288 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.868 3.020 0.714 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.115 -0.157 -0.041 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 4.540 -0.494 0.176 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 4.815 -0.853 1.579 0.00 0.00 +0.120 C ATOM 13 C LIG 1 6.194 -1.437 1.818 0.00 0.00 -0.030 A ATOM 14 C LIG 1 6.966 -1.937 0.756 0.00 0.00 -0.042 A ATOM 15 C LIG 1 8.228 -2.491 1.009 0.00 0.00 +0.004 A ATOM 16 C LIG 1 8.711 -2.574 2.314 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.942 -2.098 3.373 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.459 -1.815 -0.657 0.00 0.00 +0.051 C ATOM 19 C LIG 1 6.689 -1.534 3.127 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.943 -1.595 -0.713 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 -1.578 1.938 -0.937 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 -2.458 0.494 -2.607 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -2.054 1.777 -2.208 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -2.193 2.831 -3.122 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -2.714 2.610 -4.402 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -3.101 1.333 -4.790 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -2.970 0.274 -3.898 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 -2.257 -0.930 -1.550 0.00 0.00 +0.064 S ATOM 29 O LIG 1 -1.038 -0.782 -0.783 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -2.438 -2.106 -2.380 0.00 0.00 -0.153 OA BRANCH 28 36 ATOM 31 C LIG 1 -8.361 -0.801 1.500 0.00 0.00 +0.109 C ATOM 32 C LIG 1 -7.018 -0.308 1.975 0.00 0.00 +0.213 C ATOM 33 N LIG 1 -5.938 -0.480 1.117 0.00 0.00 -0.299 N ATOM 34 C LIG 1 -4.603 -0.169 1.647 0.00 0.00 +0.125 C ATOM 35 C LIG 1 -3.594 0.189 0.547 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -3.584 -0.875 -0.495 0.00 0.00 -0.173 NA ATOM 37 C LIG 1 -4.931 -1.051 -1.103 0.00 0.00 +0.128 C ATOM 38 C LIG 1 -5.954 -1.417 -0.016 0.00 0.00 +0.125 C ATOM 39 O LIG 1 -6.912 0.238 3.074 0.00 0.00 -0.276 OA ENDBRANCH 28 36 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 10