REMARK Name = BDB045641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.838 0.664 0.615 0.00 0.00 +0.041 A ATOM 2 S LIG 1 -0.113 -0.525 -0.179 0.00 0.00 -0.052 S ATOM 3 C LIG 1 -1.477 0.538 -0.178 0.00 0.00 +0.164 A ATOM 4 N LIG 1 -1.259 1.692 0.412 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.050 1.776 0.841 0.00 0.00 +0.129 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 4.991 0.064 1.546 0.00 0.00 +0.035 A ATOM 7 C LIG 1 4.067 -0.969 1.733 0.00 0.00 +0.024 A ATOM 8 C LIG 1 2.712 -0.784 1.430 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.251 0.440 0.929 0.00 0.00 -0.010 A ATOM 10 C LIG 1 3.182 1.472 0.748 0.00 0.00 +0.011 A ATOM 11 C LIG 1 4.538 1.286 1.051 0.00 0.00 +0.024 A BRANCH 6 15 ATOM 12 N LIG 1 8.620 0.098 2.179 0.00 0.00 -0.251 N ATOM 13 H LIG 1 9.384 0.752 2.095 0.00 0.00 +0.158 HD ATOM 14 C LIG 1 7.416 0.620 1.790 0.00 0.00 +0.309 C ATOM 15 N LIG 1 6.331 -0.207 1.875 0.00 0.00 -0.269 N ATOM 16 H LIG 1 6.533 -1.139 2.226 0.00 0.00 +0.156 HD ATOM 17 O LIG 1 7.410 1.786 1.397 0.00 0.00 -0.252 OA BRANCH 12 21 ATOM 18 C LIG 1 10.034 -2.893 3.435 0.00 0.00 +0.139 A ATOM 19 O LIG 1 8.722 -3.227 3.316 0.00 0.00 -0.358 OA ATOM 20 N LIG 1 8.016 -2.145 2.827 0.00 0.00 -0.063 NA ATOM 21 C LIG 1 8.909 -1.163 2.655 0.00 0.00 +0.169 A ATOM 22 C LIG 1 10.203 -1.592 3.028 0.00 0.00 +0.091 A BRANCH 18 24 ATOM 23 C LIG 1 11.420 -4.861 2.835 0.00 0.00 +0.012 C ATOM 24 C LIG 1 10.943 -3.942 3.948 0.00 0.00 +0.074 C ENDBRANCH 18 24 ENDBRANCH 12 21 ENDBRANCH 6 15 ENDBRANCH 1 9 BRANCH 3 25 ATOM 25 N LIG 1 -2.645 0.101 -0.708 0.00 0.00 -0.279 N ATOM 26 H LIG 1 -2.600 -0.797 -1.169 0.00 0.00 +0.155 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.587 0.943 -1.341 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -3.264 2.183 -1.726 0.00 0.00 -0.217 NA ATOM 29 C LIG 1 -4.213 2.904 -2.338 0.00 0.00 +0.130 A ATOM 30 C LIG 1 -3.866 4.302 -2.741 0.00 0.00 +0.088 C ATOM 31 N LIG 1 -5.463 2.477 -2.584 0.00 0.00 -0.218 NA ATOM 32 C LIG 1 -5.797 1.244 -2.175 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -4.858 0.436 -1.558 0.00 0.00 +0.087 A BRANCH 32 34 ATOM 34 N LIG 1 -7.086 0.772 -2.426 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -7.774 0.028 -1.353 0.00 0.00 +0.122 C ATOM 36 C LIG 1 -9.218 0.536 -1.122 0.00 0.00 +0.103 C ATOM 37 N LIG 1 -10.075 0.618 -2.322 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -10.848 -0.603 -2.528 0.00 0.00 +0.105 C ATOM 39 C LIG 1 -9.283 0.946 -3.532 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -7.943 1.656 -3.237 0.00 0.00 +0.122 C ENDBRANCH 32 34 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 7