REMARK Name = BDB004380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.644 1.887 1.720 0.00 0.00 +0.118 C ATOM 2 C LIG 1 -0.301 1.145 1.798 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.690 2.054 2.564 0.00 0.00 +0.118 C ATOM 4 C LIG 1 0.456 3.558 2.357 0.00 0.00 +0.096 C ATOM 5 N LIG 1 -0.209 3.875 1.098 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -0.336 4.883 0.996 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.500 3.192 0.925 0.00 0.00 +0.096 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -2.489 0.342 0.021 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -1.536 0.418 -0.341 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -2.782 1.049 1.159 0.00 0.00 +0.220 C ATOM 11 O LIG 1 -3.901 1.064 1.667 0.00 0.00 -0.275 OA BRANCH 8 12 ATOM 12 C LIG 1 -3.477 -0.465 -0.694 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 -4.406 0.440 -1.536 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 O LIG 1 -5.644 -0.196 -1.860 0.00 0.00 -0.378 OA BRANCH 14 16 ATOM 15 C LIG 1 -7.414 1.203 -0.975 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -6.630 -0.089 -0.832 0.00 0.00 +0.156 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 -2.737 -1.522 -1.540 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 -3.614 -2.565 -2.259 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -2.727 -3.482 -3.109 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -4.434 -3.410 -1.284 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 2.144 1.567 2.562 0.00 0.00 +0.228 C ATOM 22 N LIG 1 2.827 1.476 1.350 0.00 0.00 -0.253 N ATOM 23 O LIG 1 2.617 1.191 3.641 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 3.632 0.322 1.028 0.00 0.00 +0.128 A ATOM 25 N LIG 1 4.078 0.220 -0.248 0.00 0.00 -0.240 NA ATOM 26 C LIG 1 4.793 -0.868 -0.617 0.00 0.00 +0.116 A ATOM 27 C LIG 1 5.089 -1.931 0.223 0.00 0.00 -0.027 A ATOM 28 C LIG 1 4.614 -1.833 1.527 0.00 0.00 +0.009 A ATOM 29 C LIG 1 3.881 -0.711 1.929 0.00 0.00 +0.044 A BRANCH 27 30 ATOM 30 C LIG 1 5.899 -3.127 -0.223 0.00 0.00 +0.014 C ATOM 31 C LIG 1 5.324 -3.782 -1.484 0.00 0.00 +0.012 C ATOM 32 C LIG 1 7.367 -2.747 -0.429 0.00 0.00 +0.012 C ENDBRANCH 27 30 ENDBRANCH 22 24 BRANCH 22 33 ATOM 33 C LIG 1 2.718 2.518 0.335 0.00 0.00 +0.083 C ATOM 34 C LIG 1 3.184 3.933 0.615 0.00 0.00 +0.025 C ATOM 35 C LIG 1 3.932 3.101 -0.366 0.00 0.00 +0.025 C ENDBRANCH 22 33 ENDBRANCH 3 21 BRANCH 2 36 ATOM 36 O LIG 1 0.118 0.795 0.473 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 0.979 0.339 0.527 0.00 0.00 +0.210 HD ENDBRANCH 2 36 TORSDOF 12