REMARK Name = BDB035052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.695 1.802 1.532 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.816 1.234 2.368 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.391 1.464 0.381 0.00 0.00 +0.192 A ATOM 4 C LIG 1 -2.305 0.381 0.306 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -2.742 0.411 -1.004 0.00 0.00 +0.173 A ATOM 6 C LIG 1 -3.667 -0.474 -1.549 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -4.169 -1.462 -0.686 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -3.732 -1.520 0.655 0.00 0.00 +0.052 A ATOM 9 O LIG 1 -2.128 1.430 -1.661 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 -2.805 -0.602 1.180 0.00 0.00 +0.135 A ATOM 11 N LIG 1 -1.272 2.088 -0.794 0.00 0.00 -0.060 NA BRANCH 10 12 ATOM 12 O LIG 1 -2.338 -0.596 2.467 0.00 0.00 -0.494 OA ATOM 13 C LIG 1 -3.047 -1.399 3.407 0.00 0.00 +0.277 C ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -5.175 -2.471 -1.197 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 N LIG 1 -6.473 -2.306 -0.557 0.00 0.00 -0.267 N ATOM 16 N LIG 1 -6.811 -3.079 0.498 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 -8.045 -2.670 0.805 0.00 0.00 +0.134 A ATOM 18 C LIG 1 -8.500 -1.647 -0.047 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -7.462 -1.435 -0.923 0.00 0.00 +0.108 A ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 S LIG 1 0.378 3.070 1.667 0.00 0.00 +0.077 S ATOM 21 O LIG 1 0.953 2.944 2.993 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -0.320 4.275 1.275 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 2.179 3.587 -0.379 0.00 0.00 +0.147 A ATOM 24 C LIG 1 1.665 2.662 0.523 0.00 0.00 +0.152 A ATOM 25 C LIG 1 2.164 1.347 0.540 0.00 0.00 +0.055 A ATOM 26 C LIG 1 3.167 0.927 -0.347 0.00 0.00 +0.032 A ATOM 27 C LIG 1 3.670 1.877 -1.244 0.00 0.00 +0.027 A ATOM 28 C LIG 1 3.194 3.194 -1.253 0.00 0.00 +0.049 A BRANCH 26 29 ATOM 29 N LIG 1 3.621 -0.396 -0.280 0.00 0.00 -0.327 N ATOM 30 C LIG 1 4.326 -0.692 0.996 0.00 0.00 +0.120 C ATOM 31 C LIG 1 5.143 -2.000 0.895 0.00 0.00 +0.103 C ATOM 32 N LIG 1 6.195 -1.958 -0.146 0.00 0.00 -0.302 NA ATOM 33 C LIG 1 6.604 -3.310 -0.515 0.00 0.00 +0.105 C ATOM 34 C LIG 1 5.761 -1.171 -1.322 0.00 0.00 +0.103 C ATOM 35 C LIG 1 4.231 -1.020 -1.473 0.00 0.00 +0.120 C ENDBRANCH 26 29 BRANCH 23 37 ATOM 36 C LIG 1 0.976 5.212 -1.481 0.00 0.00 +0.277 C ATOM 37 O LIG 1 1.808 4.900 -0.362 0.00 0.00 -0.493 OA ENDBRANCH 23 37 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 8