REMARK Name = BDB013539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.446 -3.120 0.137 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.227 -4.037 1.179 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.303 -4.969 1.663 0.00 0.00 +0.044 C ATOM 4 C LIG 1 1.025 -4.054 1.813 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.053 -3.189 1.420 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.866 -2.292 0.365 0.00 0.00 -0.038 A ATOM 7 C LIG 1 0.615 -2.289 -0.276 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.786 -2.944 -0.558 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -3.068 0.404 0.862 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -2.119 1.214 0.161 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -2.475 1.515 -1.120 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -3.013 0.651 -2.072 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -3.315 1.132 -3.359 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -3.085 2.467 -3.690 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -2.538 3.328 -2.743 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -3.262 -1.085 -1.808 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -2.794 -1.748 -3.009 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -4.620 -1.272 -1.343 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.223 -1.521 -0.551 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -2.227 2.849 -1.470 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -2.592 -1.052 0.822 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -3.691 2.303 2.429 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.116 0.896 2.318 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.937 -1.315 -0.128 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 C LIG 1 2.507 0.171 -0.113 0.00 0.00 -0.033 A ATOM 26 C LIG 1 1.859 0.817 0.983 0.00 0.00 -0.017 A ATOM 27 C LIG 1 1.507 0.129 2.271 0.00 0.00 +0.046 C ATOM 28 C LIG 1 1.486 2.173 0.808 0.00 0.00 +0.116 A ATOM 29 N LIG 1 0.834 3.026 1.666 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 0.716 4.207 1.075 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 1.274 4.100 -0.144 0.00 0.00 -0.247 N ATOM 32 C LIG 1 1.277 5.241 -1.018 0.00 0.00 +0.175 C ATOM 33 C LIG 1 1.776 2.848 -0.370 0.00 0.00 +0.089 A ATOM 34 C LIG 1 2.430 2.254 -1.444 0.00 0.00 +0.030 A ATOM 35 C LIG 1 2.781 0.911 -1.290 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 CA LIG 1 4.400 -1.563 0.378 0.00 0.00 +0.172 C BRANCH 36 37 ATOM 37 N LIG 1 4.728 -0.988 1.707 0.00 0.00 -0.318 NA ATOM 38 H1 LIG 1 5.739 -1.057 1.848 0.00 0.00 +0.119 HD ATOM 39 H2 LIG 1 4.572 0.025 1.650 0.00 0.00 +0.119 HD ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 5.406 -1.044 -0.669 0.00 0.00 +0.323 C ATOM 41 O LIG 1 6.090 -0.038 -0.536 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 OXT LIG 1 5.497 -1.827 -1.773 0.00 0.00 -0.480 OA ATOM 43 HXT LIG 1 4.958 -2.642 -1.749 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 36 40 ENDBRANCH 24 36 ENDBRANCH 6 24 TORSDOF 9