REMARK Name = BDB000393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.586 0.792 -0.983 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.312 -0.533 -0.415 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.541 -1.255 -1.099 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.962 -0.697 0.358 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.128 1.037 -1.099 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 2.769 0.750 0.152 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.364 1.335 0.821 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.765 0.172 -2.203 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 4.283 0.334 -2.438 0.00 0.00 +0.074 C ATOM 10 C LIG 1 4.827 1.742 -2.221 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 5.104 -0.697 -1.666 0.00 0.00 +0.216 C ATOM 12 N LIG 1 5.039 -0.603 -0.298 0.00 0.00 -0.313 N ATOM 13 H LIG 1 4.245 -0.074 0.072 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.790 -1.536 -2.245 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 5.627 -1.610 0.571 0.00 0.00 +0.128 C BRANCH 15 16 ATOM 16 C LIG 1 7.146 -1.610 0.544 0.00 0.00 +0.204 C BRANCH 16 17 ATOM 17 S LIG 1 7.760 -2.672 1.843 0.00 0.00 +0.033 S ATOM 18 O LIG 1 7.567 -2.010 3.117 0.00 0.00 -0.158 OA ATOM 19 O LIG 1 7.247 -4.007 1.617 0.00 0.00 -0.158 OA BRANCH 17 20 ATOM 20 N LIG 1 9.437 -2.700 1.530 0.00 0.00 -0.187 NA ATOM 21 C LIG 1 10.126 -3.871 2.121 0.00 0.00 +0.131 C ATOM 22 C LIG 1 10.162 -1.443 1.814 0.00 0.00 +0.131 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -0.081 1.878 -0.111 0.00 0.00 +0.025 C BRANCH 23 24 ATOM 24 C LIG 1 -1.638 1.934 -0.046 0.00 0.00 -0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -2.279 2.166 -1.453 0.00 0.00 -0.014 C ATOM 26 C LIG 1 -3.477 3.123 -1.374 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -2.706 0.902 -2.206 0.00 0.00 +0.007 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -2.220 0.763 0.785 0.00 0.00 +0.039 C BRANCH 28 33 ATOM 29 C LIG 1 -5.969 0.518 1.490 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -6.144 1.497 2.482 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -5.038 2.240 2.906 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -3.773 2.007 2.355 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -3.589 1.026 1.374 0.00 0.00 -0.043 A ATOM 34 C LIG 1 -4.695 0.270 0.965 0.00 0.00 +0.053 A BRANCH 30 35 ATOM 35 O LIG 1 -7.422 1.659 2.955 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 -7.614 2.577 4.021 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 29 37 ATOM 37 O LIG 1 -7.074 -0.210 1.118 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -7.184 -0.493 -0.281 0.00 0.00 +0.231 C BRANCH 38 39 ATOM 39 C LIG 1 -7.008 -1.992 -0.507 0.00 0.00 +0.069 C BRANCH 39 40 ATOM 40 C LIG 1 -7.112 -2.364 -1.978 0.00 0.00 +0.163 C BRANCH 40 42 ATOM 41 C LIG 1 -6.072 -2.080 -4.075 0.00 0.00 +0.193 C ATOM 42 O LIG 1 -6.053 -1.732 -2.696 0.00 0.00 -0.383 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 28 33 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 21