REMARK Name = BDB019347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.656 -1.272 -2.306 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.028 -1.411 -2.793 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.203 -1.393 -2.074 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -4.295 -1.413 -2.653 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.067 -1.384 -4.249 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.606 -1.287 -4.696 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.181 -1.773 -3.478 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.933 0.346 -1.368 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.593 -0.421 -1.350 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.297 0.191 -1.966 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.048 1.135 -2.189 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.440 1.666 -1.065 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.999 1.316 1.367 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.099 1.471 -0.021 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.950 1.593 -0.809 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.680 1.571 -0.219 0.00 0.00 -0.030 A ATOM 17 C LIG 1 2.579 1.409 1.169 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.728 1.287 1.955 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.432 3.415 1.713 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.274 2.075 2.339 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.207 1.199 2.182 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.481 -0.214 3.124 0.00 0.00 -0.075 S ATOM 23 C LIG 1 7.971 0.440 3.650 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.282 1.626 3.180 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.303 -2.090 -5.826 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.683 -2.975 -5.693 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.142 -1.387 -0.523 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -3.376 -2.802 0.107 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -3.286 -2.700 1.646 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -4.755 -3.390 -0.253 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.296 -3.801 -0.352 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -4.176 -0.436 -0.092 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -5.067 -0.508 -0.579 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -4.031 0.764 0.541 0.00 0.00 +0.214 C ATOM 35 O LIG 1 -4.990 1.530 0.591 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.685 1.079 1.171 0.00 0.00 +0.098 C BRANCH 36 37 ATOM 37 C LIG 1 -2.708 2.316 2.083 0.00 0.00 -0.008 C ATOM 38 C LIG 1 -3.436 2.024 3.398 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -1.279 2.778 2.379 0.00 0.00 +0.008 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 10