REMARK Name = BDB038632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.879 -0.250 -1.005 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.652 -1.112 -1.707 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.998 -1.082 -1.552 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.600 -0.175 -0.685 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.819 0.714 0.056 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.431 0.665 -0.120 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.121 -0.226 -1.643 0.00 0.00 -0.033 A ATOM 8 C LIG 1 3.060 0.443 -1.013 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.778 -0.024 -1.237 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.503 0.491 -0.716 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.492 -0.332 -1.225 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.040 -1.373 -2.088 0.00 0.00 +0.151 C ATOM 13 O LIG 1 0.435 1.474 -0.001 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.510 -1.121 -2.049 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.542 -1.800 -2.671 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.851 -1.348 -2.462 0.00 0.00 +0.005 A BRANCH 7 17 ATOM 17 C LIG 1 5.542 0.234 -1.418 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.023 -0.209 -0.115 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 5.960 -1.223 -0.048 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.393 0.248 0.146 0.00 0.00 +0.115 C BRANCH 20 21 ATOM 21 C LIG 1 8.036 -0.344 1.441 0.00 0.00 +0.076 C ATOM 22 C LIG 1 9.412 0.302 1.671 0.00 0.00 +0.042 C ATOM 23 C LIG 1 8.243 -1.861 1.289 0.00 0.00 +0.042 C BRANCH 21 25 ATOM 24 C LIG 1 6.745 1.109 2.907 0.00 0.00 +0.194 C ATOM 25 O LIG 1 7.225 -0.195 2.620 0.00 0.00 -0.376 OA ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 -4.425 1.689 0.984 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -5.177 1.316 2.124 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.701 2.311 2.971 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -5.507 3.668 2.693 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -4.779 4.043 1.567 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -4.242 3.064 0.727 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -5.396 -0.086 2.482 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -6.615 -0.718 2.554 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -7.910 -0.168 2.258 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -6.362 -2.004 2.920 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -5.071 -2.172 3.061 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -4.463 -0.971 2.782 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -6.058 4.665 3.563 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -6.524 5.465 4.263 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -4.832 -2.070 -2.333 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -5.807 -1.582 -3.380 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.557 -2.293 -3.802 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 10