REMARK Name = BDB054862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.314 -0.214 0.458 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -1.973 1.016 -0.029 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -2.611 1.696 -0.431 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -0.667 1.309 0.085 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -0.129 0.223 0.669 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -1.138 -0.753 0.921 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.309 0.145 0.965 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.144 1.245 0.722 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.515 1.186 0.994 0.00 0.00 +0.006 A ATOM 10 C LIG 1 4.083 0.023 1.525 0.00 0.00 -0.030 A ATOM 11 C LIG 1 3.257 -1.082 1.762 0.00 0.00 +0.006 A ATOM 12 C LIG 1 1.885 -1.021 1.488 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 5.562 -0.059 1.788 0.00 0.00 +0.142 C BRANCH 13 14 ATOM 14 N LIG 1 6.239 -0.712 0.700 0.00 0.00 -0.277 N ATOM 15 H LIG 1 5.839 -0.690 -0.228 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 7.561 -1.020 0.770 0.00 0.00 +0.401 C ATOM 17 O LIG 1 8.254 -0.915 1.770 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 7.976 -1.448 -0.443 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 9.366 -1.777 -0.543 0.00 0.00 +0.269 C BRANCH 19 20 ATOM 20 C LIG 1 10.113 -0.620 -1.153 0.00 0.00 -0.010 A ATOM 21 C LIG 1 10.770 0.311 -0.335 0.00 0.00 +0.007 A ATOM 22 C LIG 1 11.447 1.393 -0.898 0.00 0.00 +0.000 A ATOM 23 C LIG 1 11.467 1.561 -2.282 0.00 0.00 +0.000 A ATOM 24 C LIG 1 10.806 0.650 -3.103 0.00 0.00 +0.000 A ATOM 25 C LIG 1 10.128 -0.433 -2.542 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 26 N LIG 1 -3.578 -0.701 0.431 0.00 0.00 -0.285 N ATOM 27 H LIG 1 -3.782 -1.529 0.981 0.00 0.00 +0.155 HD BRANCH 26 33 ATOM 28 C LIG 1 -5.720 3.401 -0.938 0.00 0.00 +0.088 C ATOM 29 C LIG 1 -5.800 1.950 -0.580 0.00 0.00 +0.130 A ATOM 30 N LIG 1 -6.995 1.350 -0.693 0.00 0.00 -0.218 NA ATOM 31 C LIG 1 -7.069 0.043 -0.400 0.00 0.00 +0.127 A ATOM 32 C LIG 1 -5.939 -0.659 -0.018 0.00 0.00 +0.087 A ATOM 33 C LIG 1 -4.743 0.028 0.085 0.00 0.00 +0.129 A ATOM 34 N LIG 1 -4.663 1.337 -0.213 0.00 0.00 -0.217 NA BRANCH 31 35 ATOM 35 N LIG 1 -8.300 -0.636 -0.522 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -9.334 0.160 -1.220 0.00 0.00 +0.121 C ATOM 37 C LIG 1 -10.629 -0.666 -1.387 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -11.160 -1.186 -0.108 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 -11.378 -0.386 0.488 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -10.101 -1.975 0.551 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -8.780 -1.196 0.760 0.00 0.00 +0.121 C ENDBRANCH 31 35 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 9