REMARK Name = BDB044131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.107 1.366 0.366 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.923 0.437 1.388 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.704 1.016 2.194 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.952 0.254 0.424 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.961 -0.686 -0.369 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.006 -0.532 1.581 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -4.218 0.200 2.219 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 -3.818 0.712 3.507 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 -4.565 0.583 4.120 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.736 1.394 1.417 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 -5.288 0.947 -0.211 0.00 0.00 -0.026 S ATOM 12 O LIG 1 -6.139 -0.218 -0.061 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 -4.128 0.911 -1.084 0.00 0.00 -0.174 OA BRANCH 11 15 ATOM 14 C LIG 1 -6.963 2.025 -2.078 0.00 0.00 +0.031 C ATOM 15 C LIG 1 -6.330 2.326 -0.722 0.00 0.00 +0.124 C ATOM 16 C LIG 1 -5.550 3.635 -0.775 0.00 0.00 +0.031 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.488 -1.716 2.438 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -3.076 -3.088 2.042 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -2.335 -4.221 2.766 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -2.777 -5.603 2.276 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.210 -5.634 1.745 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.095 -4.629 2.465 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.589 -3.192 2.306 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.253 0.883 -0.394 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.087 0.096 -1.016 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.489 1.474 -0.313 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.704 2.454 0.401 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.561 0.854 -1.228 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.862 1.165 -0.649 0.00 0.00 -0.269 N ATOM 30 H LIG 1 5.093 2.140 -0.507 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.421 0.347 0.285 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.042 -0.784 0.544 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.436 1.008 0.884 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.205 0.382 1.943 0.00 0.00 +0.107 C ATOM 35 C LIG 1 8.240 1.440 2.352 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.325 0.065 3.158 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.947 -0.859 1.434 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.402 1.434 -2.641 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 4.152 0.643 -3.688 0.00 0.00 -0.045 A ATOM 40 C LIG 1 3.485 -0.317 -4.462 0.00 0.00 +0.004 A ATOM 41 C LIG 1 4.177 -1.060 -5.419 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.542 -0.854 -5.610 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.215 0.096 -4.845 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.525 0.842 -3.889 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.502 2.662 -0.203 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.774 2.621 -1.673 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -1.770 1.872 -2.254 0.00 0.00 -0.348 N ATOM 48 H LIG 1 -2.448 1.271 -1.789 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -1.702 2.077 -3.603 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -0.740 2.913 -3.919 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -0.161 3.262 -2.729 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18