REMARK Name = BDB036778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.746 1.008 0.041 0.00 0.00 +0.158 C ATOM 2 C LIG 1 -2.116 0.295 -0.030 0.00 0.00 +0.171 C ATOM 3 C LIG 1 -3.239 1.346 -0.080 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -3.116 2.375 1.055 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.701 2.986 1.004 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -0.716 1.952 1.117 0.00 0.00 -0.365 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -4.557 0.730 -0.135 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -5.268 0.798 -1.276 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -6.378 0.095 -1.099 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -6.355 -0.440 0.164 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -5.186 -0.061 0.783 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -7.410 -1.279 0.706 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.373 -1.760 2.021 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -8.406 -2.562 2.498 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -8.355 -3.015 3.758 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -9.488 -2.900 1.695 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -9.541 -2.428 0.388 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -8.508 -1.622 -0.103 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 2 19 ATOM 19 O LIG 1 -2.127 -0.530 -1.207 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 -3.011 -0.937 -1.293 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 4 21 ATOM 21 O LIG 1 -3.331 1.743 2.327 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -3.425 2.458 2.984 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 1 23 ATOM 23 C LIG 1 0.387 -0.000 0.261 0.00 0.00 +0.130 C BRANCH 23 25 ATOM 24 N LIG 1 2.081 0.400 -1.531 0.00 0.00 -0.303 N ATOM 25 C LIG 1 1.716 0.574 -0.200 0.00 0.00 +0.218 C ATOM 26 O LIG 1 2.418 1.193 0.604 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 1.267 -0.296 -2.517 0.00 0.00 +0.132 C BRANCH 24 28 ATOM 28 C LIG 1 3.452 0.756 -1.934 0.00 0.00 +0.126 C BRANCH 28 29 ATOM 29 C LIG 1 4.322 -0.434 -2.400 0.00 0.00 +0.123 C BRANCH 29 30 ATOM 30 N LIG 1 4.488 -1.473 -1.358 0.00 0.00 -0.331 N ATOM 31 C LIG 1 4.369 -2.849 -1.843 0.00 0.00 +0.129 C BRANCH 30 35 ATOM 32 C LIG 1 7.880 -0.699 1.065 0.00 0.00 +0.120 A ATOM 33 C LIG 1 8.024 -1.417 -0.123 0.00 0.00 +0.047 A ATOM 34 C LIG 1 6.916 -1.688 -0.934 0.00 0.00 +0.026 A ATOM 35 C LIG 1 5.638 -1.245 -0.572 0.00 0.00 +0.030 A ATOM 36 C LIG 1 5.508 -0.523 0.620 0.00 0.00 +0.026 A ATOM 37 C LIG 1 6.615 -0.251 1.434 0.00 0.00 +0.047 A BRANCH 32 39 ATOM 38 C LIG 1 8.937 0.221 2.982 0.00 0.00 +0.277 C ATOM 39 O LIG 1 9.041 -0.503 1.761 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 -1.438 3.990 2.131 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 O LIG 1 -2.465 4.971 2.187 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 -2.169 5.649 2.822 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 13