REMARK Name = BDB036739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.413 -0.218 -0.719 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.490 -0.927 -1.757 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -0.595 -2.339 -1.607 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.658 -3.029 -1.506 0.00 0.00 +0.175 C ATOM 5 C LIG 1 1.490 -2.477 -0.329 0.00 0.00 +0.172 C ATOM 6 C LIG 1 1.741 -0.985 -0.607 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.639 -0.384 0.369 0.00 0.00 -0.243 N ATOM 8 N LIG 1 2.466 -0.584 1.688 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 3.432 0.065 2.320 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.222 0.685 1.385 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.732 0.400 0.129 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.376 1.499 1.721 0.00 0.00 +0.009 A ATOM 13 C LIG 1 5.751 1.645 3.065 0.00 0.00 +0.050 A ATOM 14 C LIG 1 6.857 2.422 3.413 0.00 0.00 +0.145 A ATOM 15 F LIG 1 7.179 2.532 4.710 0.00 0.00 -0.204 F ATOM 16 C LIG 1 7.610 3.068 2.439 0.00 0.00 +0.111 A ATOM 17 CL LIG 1 8.973 4.024 2.873 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 7.239 2.926 1.106 0.00 0.00 +0.145 A ATOM 19 F LIG 1 7.938 3.532 0.135 0.00 0.00 -0.204 F ATOM 20 C LIG 1 6.136 2.152 0.742 0.00 0.00 +0.050 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -1.889 -0.263 -1.815 0.00 0.00 +0.252 C ATOM 22 N LIG 1 -2.761 -0.339 -0.701 0.00 0.00 -0.267 N ATOM 23 O LIG 1 -2.179 0.349 -2.853 0.00 0.00 -0.272 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.900 0.562 -0.666 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -3.761 1.877 -1.155 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -4.847 2.771 -1.101 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -6.080 2.398 -0.570 0.00 0.00 +0.078 A ATOM 28 N LIG 1 -7.057 3.380 -0.579 0.00 0.00 -0.247 NA ATOM 29 C LIG 1 -6.567 4.475 -1.112 0.00 0.00 +0.157 A ATOM 30 C LIG 1 -6.224 1.090 -0.081 0.00 0.00 +0.031 A ATOM 31 S LIG 1 -4.934 4.412 -1.621 0.00 0.00 -0.075 S ATOM 32 C LIG 1 -5.140 0.197 -0.134 0.00 0.00 +0.025 A ENDBRANCH 22 24 BRANCH 22 33 ATOM 33 C LIG 1 -2.644 -1.442 0.295 0.00 0.00 +0.075 C ATOM 34 C LIG 1 -3.368 -2.723 -0.133 0.00 0.00 +0.028 C ATOM 35 C LIG 1 -2.938 -1.045 1.747 0.00 0.00 +0.028 C ENDBRANCH 22 33 ENDBRANCH 2 21 BRANCH 1 37 ATOM 36 C LIG 1 0.316 2.128 -0.286 0.00 0.00 +0.194 C ATOM 37 O LIG 1 0.710 1.110 -1.201 0.00 0.00 -0.374 OA ENDBRANCH 1 37 BRANCH 5 38 ATOM 38 O LIG 1 0.792 -2.643 0.908 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 1.349 -2.274 1.625 0.00 0.00 +0.210 HD ENDBRANCH 5 38 BRANCH 4 40 ATOM 40 C LIG 1 0.381 -4.542 -1.435 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 O LIG 1 -0.398 -4.919 -0.308 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 -0.614 -5.862 -0.402 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 9