REMARK Name = BDB038803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.003 -0.892 2.152 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -4.931 0.202 1.275 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -3.698 0.772 0.887 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.500 0.244 1.406 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -2.555 -0.845 2.276 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.787 -1.400 2.643 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.703 1.911 -0.052 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -3.664 1.704 -1.463 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -3.662 2.873 -2.251 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -3.612 2.777 -3.588 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -3.703 4.161 -1.714 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.745 4.336 -0.340 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.744 3.217 0.486 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -3.603 0.222 -2.092 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -2.189 -0.377 -2.348 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -2.369 -0.047 -3.839 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.888 -0.044 -3.595 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 19 ATOM 18 C LIG 1 -7.572 -0.907 1.906 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -6.340 -1.532 2.595 0.00 0.00 +0.087 C ATOM 20 C LIG 1 -6.471 -1.314 4.119 0.00 0.00 +0.027 C BRANCH 19 21 ATOM 21 C LIG 1 -6.370 -3.045 2.263 0.00 0.00 +0.315 C ATOM 22 O LIG 1 -5.574 -3.623 1.534 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 -7.394 -3.733 2.827 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -8.021 -3.209 3.357 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 4 25 ATOM 25 O LIG 1 -1.346 0.852 0.985 0.00 0.00 -0.488 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.091 0.435 1.530 0.00 0.00 +0.175 C ATOM 27 C LIG 1 0.453 -0.778 0.761 0.00 0.00 +0.066 C ATOM 28 C LIG 1 1.540 -0.251 -0.192 0.00 0.00 +0.077 C ATOM 29 C LIG 1 1.376 1.270 -0.167 0.00 0.00 +0.026 C ATOM 30 C LIG 1 0.914 1.553 1.255 0.00 0.00 +0.046 C BRANCH 28 31 ATOM 31 N LIG 1 2.869 -0.661 0.252 0.00 0.00 -0.310 N ATOM 32 H LIG 1 2.942 -1.464 0.871 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 3.984 -0.467 -0.553 0.00 0.00 +0.252 C ATOM 34 O LIG 1 3.958 0.168 -1.602 0.00 0.00 -0.272 OA BRANCH 33 35 ATOM 35 C LIG 1 5.256 -1.066 0.049 0.00 0.00 +0.200 C ATOM 36 C LIG 1 6.380 -1.317 -0.952 0.00 0.00 +0.073 C ATOM 37 C LIG 1 7.512 -0.369 -0.523 0.00 0.00 +0.023 C ATOM 38 C LIG 1 7.496 0.965 -1.284 0.00 0.00 +0.022 C ATOM 39 C LIG 1 8.211 0.670 -2.604 0.00 0.00 +0.002 C ATOM 40 C LIG 1 9.053 -0.585 -2.362 0.00 0.00 +0.002 C ATOM 41 C LIG 1 8.902 -0.903 -0.877 0.00 0.00 +0.022 C ATOM 42 N LIG 1 7.315 -0.197 0.923 0.00 0.00 -0.307 NA ATOM 43 H LIG 1 7.638 -1.043 1.399 0.00 0.00 +0.123 HD ATOM 44 C LIG 1 5.850 -0.107 1.081 0.00 0.00 +0.131 C ATOM 45 F LIG 1 4.976 -2.253 0.683 0.00 0.00 -0.231 F ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 9