REMARK Name = BDB009635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.641 -0.093 1.075 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.500 0.768 0.217 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -3.014 0.823 0.569 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.499 -0.484 1.196 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.613 -0.928 2.369 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.159 -2.293 2.854 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.182 -1.115 1.852 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.539 -2.110 2.183 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.967 2.204 0.134 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.858 2.842 -1.114 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.394 4.157 -1.201 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.037 4.844 -0.043 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.536 6.462 -0.152 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.143 4.230 1.202 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.609 2.917 1.291 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.878 1.201 -0.636 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.542 2.440 -0.651 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.318 2.814 -1.749 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.118 4.337 -1.749 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.447 1.965 -2.845 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.793 0.735 -2.845 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.013 0.355 -1.749 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.794 -0.208 0.650 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 2.150 -0.976 2.769 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.804 0.121 1.776 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.111 -1.503 -0.160 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 2.434 -1.513 -0.828 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 2.482 -0.585 -1.982 0.00 0.00 +0.101 C ATOM 29 C LIG 1 3.838 -0.629 -2.719 0.00 0.00 +0.124 C ATOM 30 N LIG 1 4.139 -2.016 -3.160 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 4.096 -2.978 -2.026 0.00 0.00 +0.124 C ATOM 32 C LIG 1 2.736 -2.885 -1.306 0.00 0.00 +0.101 C BRANCH 30 33 ATOM 33 S LIG 1 5.367 -2.217 -4.299 0.00 0.00 +0.029 S ATOM 34 O LIG 1 5.442 -3.624 -4.628 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 5.182 -1.218 -5.330 0.00 0.00 -0.158 OA ATOM 36 C LIG 1 6.838 -1.791 -3.386 0.00 0.00 +0.215 C ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -2.644 0.068 3.549 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -1.482 -0.057 4.497 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -0.500 0.667 4.512 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -1.621 -1.060 5.378 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -0.780 -1.062 5.882 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10