REMARK Name = BDB015835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.470 2.372 0.984 0.00 0.00 +0.047 A ATOM 2 C LIG 1 1.078 2.572 1.335 0.00 0.00 -0.026 A ATOM 3 C LIG 1 0.513 2.241 2.685 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.351 3.111 0.277 0.00 0.00 +0.022 A ATOM 5 S LIG 1 1.343 3.377 -1.100 0.00 0.00 -0.098 S ATOM 6 C LIG 1 2.729 2.804 -0.301 0.00 0.00 +0.058 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 4.319 0.843 1.436 0.00 0.00 -0.307 N ATOM 8 H LIG 1 4.891 0.503 2.200 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.506 1.859 1.879 0.00 0.00 +0.245 C ATOM 10 O LIG 1 3.659 2.296 3.017 0.00 0.00 -0.270 OA BRANCH 7 11 ATOM 11 C LIG 1 3.950 -0.131 0.423 0.00 0.00 +0.145 C BRANCH 11 18 ATOM 12 C LIG 1 7.883 -4.404 0.091 0.00 0.00 +0.063 C ATOM 13 C LIG 1 6.933 -3.247 0.129 0.00 0.00 +0.016 A ATOM 14 N LIG 1 5.715 -3.456 0.726 0.00 0.00 -0.326 N ATOM 15 H LIG 1 5.488 -4.363 1.115 0.00 0.00 +0.169 HD ATOM 16 C LIG 1 4.736 -2.504 0.851 0.00 0.00 +0.254 A ATOM 17 O LIG 1 3.667 -2.759 1.395 0.00 0.00 -0.268 OA ATOM 18 C LIG 1 5.044 -1.148 0.290 0.00 0.00 +0.037 A ATOM 19 C LIG 1 6.240 -0.954 -0.310 0.00 0.00 -0.039 A ATOM 20 C LIG 1 6.692 0.338 -0.933 0.00 0.00 +0.044 C ATOM 21 C LIG 1 7.209 -2.038 -0.381 0.00 0.00 +0.024 A ENDBRANCH 11 18 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 4 22 ATOM 22 C LIG 1 -1.120 3.471 0.230 0.00 0.00 +0.155 C BRANCH 22 23 ATOM 23 C LIG 1 -1.946 2.623 -0.765 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -3.426 3.075 -0.802 0.00 0.00 +0.025 C ATOM 25 C LIG 1 -4.330 2.180 0.038 0.00 0.00 +0.111 C ATOM 26 N LIG 1 -4.265 0.795 -0.409 0.00 0.00 -0.267 N ATOM 27 C LIG 1 -5.393 -0.003 -0.311 0.00 0.00 +0.403 C ATOM 28 O LIG 1 -6.443 0.369 0.196 0.00 0.00 -0.226 OA ATOM 29 C LIG 1 -3.010 0.320 -0.983 0.00 0.00 +0.111 C ATOM 30 C LIG 1 -1.821 1.116 -0.461 0.00 0.00 +0.025 C BRANCH 27 31 ATOM 31 O LIG 1 -5.191 -1.234 -0.847 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.245 -2.230 -0.854 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -5.615 -3.454 -1.537 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -6.654 -2.621 0.570 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -7.444 -1.768 -1.690 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 22 23 BRANCH 22 36 ATOM 36 O LIG 1 -1.201 4.854 -0.118 0.00 0.00 -0.386 OA ATOM 37 H LIG 1 -0.602 4.993 -0.872 0.00 0.00 +0.210 HD ENDBRANCH 22 36 ENDBRANCH 4 22 TORSDOF 8