REMARK Name = BDB004381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.456 -1.573 -0.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.067 -1.495 -0.279 0.00 0.00 +0.028 C ATOM 3 C LIG 1 -0.480 -1.348 -1.757 0.00 0.00 +0.090 C ATOM 4 C LIG 1 0.613 -0.621 -2.550 0.00 0.00 +0.093 C ATOM 5 N LIG 1 1.897 -1.341 -2.551 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 2.638 -0.657 -2.716 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 2.162 -2.090 -1.323 0.00 0.00 +0.093 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 3.364 -0.361 0.859 0.00 0.00 -0.310 N ATOM 9 H LIG 1 3.884 -1.217 0.707 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 2.063 -0.255 0.417 0.00 0.00 +0.218 C ATOM 11 O LIG 1 1.449 0.806 0.433 0.00 0.00 -0.275 OA BRANCH 8 12 ATOM 12 C LIG 1 4.176 0.815 1.187 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 5.253 0.408 2.208 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 O LIG 1 6.113 -0.582 1.629 0.00 0.00 -0.378 OA BRANCH 14 16 ATOM 15 C LIG 1 8.009 -2.013 1.844 0.00 0.00 +0.034 C ATOM 16 C LIG 1 7.161 -0.954 2.520 0.00 0.00 +0.156 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 4.757 1.400 -0.119 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 5.659 2.638 0.042 0.00 0.00 -0.015 C ATOM 19 C LIG 1 6.182 3.076 -1.330 0.00 0.00 +0.007 C ATOM 20 C LIG 1 4.932 3.804 0.712 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 C LIG 1 -1.821 -0.601 -1.887 0.00 0.00 +0.225 C ATOM 22 N LIG 1 -2.933 -1.232 -1.292 0.00 0.00 -0.253 N ATOM 23 O LIG 1 -1.868 0.473 -2.491 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.951 -0.415 -0.680 0.00 0.00 +0.131 A ATOM 25 N LIG 1 -3.786 0.920 -0.658 0.00 0.00 -0.239 NA ATOM 26 C LIG 1 -4.720 1.694 -0.065 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -5.862 1.212 0.560 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -6.027 -0.177 0.556 0.00 0.00 +0.128 A ATOM 29 C LIG 1 -5.059 -0.987 -0.052 0.00 0.00 +0.090 A BRANCH 27 30 ATOM 30 C LIG 1 -6.864 2.157 1.196 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -7.539 3.039 0.141 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -6.222 3.015 2.292 0.00 0.00 +0.012 C ENDBRANCH 27 30 BRANCH 28 33 ATOM 33 O LIG 1 -7.150 -0.656 1.180 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 -7.466 -2.033 1.014 0.00 0.00 +0.277 C ENDBRANCH 28 33 ENDBRANCH 22 24 BRANCH 22 35 ATOM 35 C LIG 1 -3.045 -2.681 -1.248 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -4.171 -3.411 -1.956 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -2.778 -3.545 -2.464 0.00 0.00 +0.025 C ENDBRANCH 22 35 ENDBRANCH 3 21 TORSDOF 12