REMARK Name = BDB036740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.075 -0.601 0.665 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.231 -1.419 0.492 0.00 0.00 +0.235 C ATOM 3 O LIG 1 1.076 -2.562 -0.377 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.047 -3.462 0.054 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -1.284 -2.714 -0.090 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -1.268 -1.548 0.911 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.547 -0.855 0.949 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.236 -0.794 2.104 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.344 -0.104 1.874 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.355 0.269 0.554 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -3.208 -0.197 -0.049 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.426 1.037 -0.057 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.431 1.345 -1.424 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -6.476 2.087 -1.972 0.00 0.00 +0.138 A ATOM 15 F LIG 1 -6.444 2.363 -3.285 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -7.530 2.531 -1.179 0.00 0.00 +0.053 A ATOM 17 BR LIG 1 -8.945 3.537 -1.926 0.00 0.00 -0.047 Br ATOM 18 C LIG 1 -7.542 2.232 0.181 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -6.495 1.488 0.736 0.00 0.00 +0.011 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 20 ATOM 20 C LIG 1 2.266 -0.500 -0.194 0.00 0.00 +0.251 C ATOM 21 N LIG 1 3.264 0.117 0.583 0.00 0.00 -0.272 N ATOM 22 C LIG 1 3.164 0.244 2.042 0.00 0.00 +0.138 C ATOM 23 O LIG 1 2.146 -0.323 -1.414 0.00 0.00 -0.272 OA BRANCH 21 24 ATOM 24 C LIG 1 4.369 0.812 -0.049 0.00 0.00 +0.037 A ATOM 25 C LIG 1 5.049 1.847 0.623 0.00 0.00 +0.040 A ATOM 26 C LIG 1 6.133 2.494 -0.004 0.00 0.00 +0.041 A ATOM 27 C LIG 1 6.573 2.135 -1.277 0.00 0.00 +0.078 A ATOM 28 N LIG 1 7.651 2.857 -1.762 0.00 0.00 -0.247 NA ATOM 29 C LIG 1 8.014 3.752 -0.872 0.00 0.00 +0.157 A ATOM 30 C LIG 1 5.907 1.093 -1.942 0.00 0.00 +0.031 A ATOM 31 S LIG 1 7.112 3.788 0.583 0.00 0.00 -0.075 S ATOM 32 C LIG 1 4.825 0.448 -1.323 0.00 0.00 +0.025 A ENDBRANCH 21 24 ENDBRANCH 2 20 BRANCH 1 34 ATOM 33 C LIG 1 -0.300 1.601 1.577 0.00 0.00 +0.194 C ATOM 34 O LIG 1 0.110 0.256 1.808 0.00 0.00 -0.374 OA ENDBRANCH 1 34 BRANCH 5 35 ATOM 35 O LIG 1 -1.396 -2.218 -1.439 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 -0.489 -2.077 -1.784 0.00 0.00 +0.210 HD ENDBRANCH 5 35 BRANCH 4 37 ATOM 37 C LIG 1 0.102 -4.725 -0.810 0.00 0.00 +0.190 C BRANCH 37 38 ATOM 38 O LIG 1 -0.817 -5.691 -0.316 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 -0.784 -6.451 -0.925 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 8