REMARK Name = BDB036769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.264 2.121 0.557 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -0.624 1.527 -0.565 0.00 0.00 +0.179 C ATOM 3 C LIG 1 -2.044 2.111 -0.534 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -2.491 2.304 0.916 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.588 3.393 1.530 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -0.225 3.352 1.089 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.945 1.304 -1.346 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -2.791 1.327 -2.688 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -3.700 0.516 -3.210 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.433 -0.025 -2.184 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -3.952 0.460 -0.988 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.523 -0.968 -2.373 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.434 -1.253 -1.349 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -7.476 -2.149 -1.574 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -8.353 -2.397 -0.588 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -7.633 -2.780 -2.802 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -6.733 -2.508 -3.828 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -5.686 -1.603 -3.615 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 1.383 -0.014 1.056 0.00 0.00 -0.312 N ATOM 20 H LIG 1 1.797 0.100 0.136 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 0.686 1.051 1.593 0.00 0.00 +0.245 C ATOM 22 O LIG 1 0.481 1.158 2.801 0.00 0.00 -0.273 OA BRANCH 19 23 ATOM 23 C LIG 1 2.037 -0.992 1.912 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 C LIG 1 3.355 -0.474 2.521 0.00 0.00 +0.123 C BRANCH 24 26 ATOM 25 C LIG 1 4.303 1.508 1.324 0.00 0.00 +0.129 C ATOM 26 N LIG 1 4.281 0.056 1.496 0.00 0.00 -0.331 N BRANCH 26 27 ATOM 27 C LIG 1 4.957 -0.775 0.605 0.00 0.00 +0.033 A ATOM 28 C LIG 1 5.044 -2.167 0.802 0.00 0.00 +0.072 A ATOM 29 C LIG 1 5.725 -2.951 -0.112 0.00 0.00 +0.168 A ATOM 30 O LIG 1 5.878 -4.301 -0.039 0.00 0.00 -0.453 OA ATOM 31 C LIG 1 6.664 -4.547 -1.224 0.00 0.00 +0.466 C ATOM 32 O LIG 1 6.943 -3.354 -1.984 0.00 0.00 -0.453 OA ATOM 33 C LIG 1 6.333 -2.416 -1.216 0.00 0.00 +0.166 A ATOM 34 C LIG 1 6.293 -1.068 -1.463 0.00 0.00 +0.051 A ATOM 35 C LIG 1 5.606 -0.256 -0.548 0.00 0.00 +0.027 A ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 2 36 ATOM 36 O LIG 1 0.006 1.810 -1.833 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -0.618 1.543 -2.543 0.00 0.00 +0.210 HD ENDBRANCH 2 36 BRANCH 4 38 ATOM 38 O LIG 1 -2.376 1.064 1.623 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -2.661 1.229 2.545 0.00 0.00 +0.210 HD ENDBRANCH 4 38 BRANCH 5 40 ATOM 40 C LIG 1 -1.663 3.502 3.057 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 O LIG 1 -3.021 3.499 3.489 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 -3.005 3.684 4.447 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 11