REMARK Name = BDB044943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.910 3.145 -1.423 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -1.921 2.344 -2.018 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -2.220 1.005 -2.344 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.471 0.444 -2.070 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.460 1.272 -1.529 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.182 2.606 -1.207 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.542 4.426 -1.115 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.429 5.248 -0.356 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -5.253 6.979 -0.503 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -4.330 6.059 -1.282 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.536 2.867 -2.325 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.456 2.247 -1.467 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.355 2.410 -0.476 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 1.227 1.192 -1.910 0.00 0.00 +0.244 C ATOM 15 O LIG 1 1.208 0.778 -3.065 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.075 0.513 -0.894 0.00 0.00 +0.037 A ATOM 17 C LIG 1 2.412 -0.823 -1.096 0.00 0.00 +0.015 A ATOM 18 C LIG 1 3.216 -1.501 -0.167 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.729 -0.881 0.987 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.373 0.471 1.153 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.566 1.164 0.234 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 4.538 -1.556 1.898 0.00 0.00 -0.330 N ATOM 23 C LIG 1 5.017 -0.924 3.139 0.00 0.00 +0.105 C ATOM 24 C LIG 1 6.234 -0.028 2.898 0.00 0.00 +0.019 C ATOM 25 C LIG 1 7.598 -0.709 3.046 0.00 0.00 +0.002 C ATOM 26 C LIG 1 7.823 -2.040 2.323 0.00 0.00 +0.000 C ATOM 27 C LIG 1 7.312 -2.084 0.883 0.00 0.00 +0.002 C ATOM 28 C LIG 1 6.133 -3.039 0.667 0.00 0.00 +0.019 C ATOM 29 C LIG 1 4.978 -2.937 1.668 0.00 0.00 +0.105 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 30 ATOM 30 C LIG 1 -3.776 -1.001 -2.397 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 -2.744 -2.028 -1.891 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 -2.990 -3.402 -2.485 0.00 0.00 +0.308 C ATOM 33 O LIG 1 -2.109 -4.059 -3.020 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.248 -3.879 -2.370 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -4.858 -3.331 -1.838 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -2.532 -2.102 -0.367 0.00 0.00 +0.050 C BRANCH 36 37 ATOM 37 C LIG 1 -3.745 -2.463 0.459 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -4.581 -1.465 0.977 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -5.712 -1.800 1.724 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.014 -3.137 1.970 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.179 -4.141 1.476 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.049 -3.806 0.728 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 13