REMARK Name = BDB008116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.226 0.630 0.758 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.136 1.953 0.669 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.162 2.510 1.522 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.048 -0.189 -0.120 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.990 0.247 2.039 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -1.196 -1.198 2.024 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -1.129 -1.649 1.115 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -1.455 -1.932 3.155 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -1.510 -1.375 4.251 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -1.653 -3.362 2.956 0.00 0.00 +0.092 A ATOM 11 C LIG 1 -1.859 -4.117 1.813 0.00 0.00 +0.060 A ATOM 12 CL LIG 1 -1.971 -3.548 0.198 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -1.997 -5.510 2.090 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.904 -5.786 3.433 0.00 0.00 +0.047 A ATOM 15 S LIG 1 -1.658 -4.373 4.355 0.00 0.00 -0.091 S ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -2.301 1.039 2.209 0.00 0.00 +0.067 C BRANCH 16 20 ATOM 17 C LIG 1 -5.176 0.381 -0.962 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -4.283 1.452 -1.024 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.361 1.675 -0.000 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.317 0.822 1.108 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -4.221 -0.246 1.173 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -5.143 -0.467 0.144 0.00 0.00 +0.046 A BRANCH 17 23 ATOM 23 O LIG 1 -6.020 0.277 -2.032 0.00 0.00 -0.492 OA BRANCH 23 25 ATOM 24 C LIG 1 -7.743 -0.751 -3.316 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -6.928 -0.823 -2.037 0.00 0.00 +0.225 C ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 2 26 ATOM 26 C LIG 1 1.033 2.419 -0.383 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 C LIG 1 2.497 2.156 0.030 0.00 0.00 +0.234 C ATOM 28 N LIG 1 3.390 2.160 -1.025 0.00 0.00 -0.310 N ATOM 29 H LIG 1 3.022 1.994 -1.952 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.843 2.009 1.201 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.778 1.799 -0.824 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 C LIG 1 5.022 0.368 -1.227 0.00 0.00 -0.030 A ATOM 33 C LIG 1 5.653 0.060 -2.439 0.00 0.00 +0.005 A ATOM 34 C LIG 1 5.854 -1.271 -2.816 0.00 0.00 +0.005 A ATOM 35 C LIG 1 5.416 -2.318 -1.995 0.00 0.00 -0.034 A ATOM 36 C LIG 1 4.789 -2.010 -0.781 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.590 -0.681 -0.403 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 5.654 -3.753 -2.391 0.00 0.00 +0.113 C BRANCH 38 39 ATOM 39 N LIG 1 6.942 -4.230 -1.902 0.00 0.00 -0.326 NA ATOM 40 H LIG 1 6.957 -4.132 -0.887 0.00 0.00 +0.119 HD ATOM 41 H LIG 1 7.671 -3.605 -2.243 0.00 0.00 +0.119 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 42 ATOM 42 C LIG 1 0.824 3.909 -0.692 0.00 0.00 +0.087 C BRANCH 42 43 ATOM 43 C LIG 1 1.076 4.809 0.482 0.00 0.00 +0.051 A ATOM 44 N LIG 1 0.287 4.661 1.616 0.00 0.00 -0.252 NA ATOM 45 C LIG 1 0.670 5.522 2.534 0.00 0.00 +0.156 A ATOM 46 S LIG 1 1.970 6.553 2.108 0.00 0.00 -0.084 S ATOM 47 C LIG 1 2.042 5.795 0.573 0.00 0.00 +0.070 A ENDBRANCH 42 43 ENDBRANCH 26 42 ENDBRANCH 2 26 TORSDOF 15