REMARK Name = BDB054577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.095 0.980 -1.948 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.173 0.081 -0.776 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -0.734 0.185 0.268 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -0.589 -0.564 1.338 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.534 -1.489 1.395 0.00 0.00 +0.179 A ATOM 6 N LIG 1 1.416 -1.567 0.347 0.00 0.00 -0.295 N ATOM 7 C LIG 1 2.352 -2.514 0.700 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.958 -2.948 1.955 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.823 -2.306 2.385 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 1.224 -0.761 -0.758 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.596 -3.026 -0.069 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.040 -2.648 -1.311 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.205 -3.336 -1.529 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.518 -4.179 -0.524 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 4.537 -3.986 0.362 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.086 -3.223 -2.675 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 6.400 -1.776 -2.996 0.00 0.00 +0.237 C ATOM 18 N LIG 1 7.234 -1.060 -2.141 0.00 0.00 -0.299 N ATOM 19 C LIG 1 7.789 -1.605 -0.906 0.00 0.00 +0.132 C ATOM 20 O LIG 1 5.898 -1.260 -4.001 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 7.270 0.395 -2.289 0.00 0.00 +0.142 C BRANCH 21 22 ATOM 22 C LIG 1 6.172 1.077 -1.503 0.00 0.00 -0.030 A ATOM 23 C LIG 1 6.378 1.466 -0.171 0.00 0.00 +0.005 A ATOM 24 C LIG 1 5.349 2.064 0.560 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.106 2.283 -0.032 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.892 1.907 -1.356 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.916 1.302 -2.086 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 28 ATOM 28 N LIG 1 -1.455 -0.515 2.416 0.00 0.00 -0.290 N ATOM 29 H LIG 1 -1.193 -1.170 3.151 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 -2.561 0.239 2.623 0.00 0.00 +0.091 A ATOM 31 S LIG 1 -3.498 0.096 4.058 0.00 0.00 +0.027 S ATOM 32 N LIG 1 -4.622 1.243 3.668 0.00 0.00 -0.212 NA ATOM 33 C LIG 1 -4.341 1.736 2.459 0.00 0.00 +0.066 A ATOM 34 C LIG 1 -3.160 1.204 1.839 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 -5.222 2.811 1.873 0.00 0.00 +0.140 C BRANCH 35 36 ATOM 36 N LIG 1 -6.394 2.312 1.136 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -7.325 1.533 1.948 0.00 0.00 +0.088 C ATOM 38 C LIG 1 -8.698 1.477 1.247 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -9.557 0.374 1.867 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -8.575 1.299 -0.279 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -7.201 0.771 -0.671 0.00 0.00 +0.016 C ATOM 42 C LIG 1 -6.076 1.672 -0.142 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 9