REMARK Name = BDB020357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.446 -1.026 -0.507 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.714 0.390 -0.226 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.455 1.285 -0.333 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.745 0.719 0.354 0.00 0.00 -0.286 N ATOM 5 C LIG 1 1.954 1.374 0.143 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.980 2.460 -0.449 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.590 -0.649 0.861 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -0.130 -1.554 -0.149 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -3.987 -4.927 -1.031 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -3.631 -3.567 -1.607 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -4.553 -2.450 -1.136 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -3.667 -1.337 -1.024 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -2.431 -1.890 -0.899 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -2.295 -3.156 -1.132 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -5.696 -2.158 -2.080 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.955 -2.734 -1.850 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -8.022 -2.488 -2.717 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.842 -1.667 -3.828 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.597 -1.093 -4.073 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.529 -1.338 -3.207 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -0.900 2.657 0.212 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -0.558 2.900 1.522 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -0.007 2.210 2.011 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.646 3.397 -0.426 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -1.011 4.064 2.244 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -2.140 3.644 3.130 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -1.893 3.432 4.812 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -3.528 2.998 5.062 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -4.251 3.005 3.890 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.448 3.378 2.774 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 3.283 0.777 0.686 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 4.064 1.856 1.337 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 3.817 2.745 0.889 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 3.933 1.942 2.794 0.00 0.00 +0.054 C ATOM 35 C LIG 1 4.910 3.022 3.289 0.00 0.00 +0.019 C ATOM 36 C LIG 1 4.839 3.202 4.804 0.00 0.00 +0.002 C ATOM 37 C LIG 1 3.419 3.511 5.262 0.00 0.00 +0.000 C ATOM 38 C LIG 1 2.441 2.443 4.786 0.00 0.00 +0.002 C ATOM 39 C LIG 1 2.508 2.249 3.272 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 4.144 0.272 -0.487 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 3.547 -0.936 -1.217 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 4.513 -1.458 -2.288 0.00 0.00 +0.017 C BRANCH 42 43 ATOM 43 C LIG 1 3.993 -2.698 -3.014 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 N LIG 1 2.899 -2.328 -3.923 0.00 0.00 -0.195 NA ATOM 45 H LIG 1 2.058 -1.930 -3.503 0.00 0.00 +0.148 HD BRANCH 44 46 ATOM 46 S LIG 1 2.478 -3.433 -5.123 0.00 0.00 +0.027 S ATOM 47 O LIG 1 2.803 -4.758 -4.646 0.00 0.00 -0.158 OA ATOM 48 O LIG 1 1.139 -3.075 -5.532 0.00 0.00 -0.158 OA ATOM 49 C LIG 1 3.599 -2.985 -6.431 0.00 0.00 +0.214 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 5 31 TORSDOF 14