REMARK Name = BDB053378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.069 -0.194 -1.500 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.281 -0.808 -1.140 0.00 0.00 +0.221 C ATOM 3 O LIG 1 2.755 -1.750 -1.784 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.050 -0.283 0.091 0.00 0.00 +0.096 C ATOM 5 C LIG 1 4.558 -0.685 0.049 0.00 0.00 +0.033 C ATOM 6 C LIG 1 4.920 -1.753 1.100 0.00 0.00 +0.024 C ATOM 7 C LIG 1 3.803 -2.780 1.236 0.00 0.00 +0.081 C ATOM 8 N LIG 1 2.533 -2.198 1.668 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 2.384 -2.377 2.661 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 2.407 -0.765 1.402 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 5.465 0.539 0.160 0.00 0.00 -0.043 A ATOM 12 C LIG 1 6.225 0.938 -0.951 0.00 0.00 +0.004 A ATOM 13 C LIG 1 7.049 2.063 -0.885 0.00 0.00 +0.000 A ATOM 14 C LIG 1 7.122 2.808 0.290 0.00 0.00 +0.000 A ATOM 15 C LIG 1 6.370 2.428 1.399 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.545 1.303 1.335 0.00 0.00 +0.004 A ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 17 ATOM 17 C LIG 1 0.334 -0.572 -2.713 0.00 0.00 +0.077 C ATOM 18 C LIG 1 0.935 -1.163 -3.956 0.00 0.00 +0.024 C ATOM 19 C LIG 1 0.057 -2.006 -3.071 0.00 0.00 +0.024 C ENDBRANCH 1 17 BRANCH 1 20 ATOM 20 C LIG 1 0.450 0.922 -0.756 0.00 0.00 +0.143 C BRANCH 20 25 ATOM 21 C LIG 1 -2.565 -0.908 0.757 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -3.502 0.132 0.792 0.00 0.00 +0.049 A ATOM 23 C LIG 1 -3.175 1.412 0.337 0.00 0.00 +0.121 A ATOM 24 C LIG 1 -1.895 1.654 -0.166 0.00 0.00 +0.050 A ATOM 25 C LIG 1 -0.941 0.622 -0.228 0.00 0.00 -0.026 A ATOM 26 C LIG 1 -1.286 -0.650 0.251 0.00 0.00 +0.009 A BRANCH 21 27 ATOM 27 C LIG 1 -2.933 -2.289 1.242 0.00 0.00 +0.037 C BRANCH 27 28 ATOM 28 C LIG 1 -3.123 -3.301 0.107 0.00 0.00 +0.033 C BRANCH 28 29 ATOM 29 C LIG 1 -4.346 -3.021 -0.768 0.00 0.00 +0.160 C BRANCH 29 31 ATOM 30 C LIG 1 -6.076 -4.206 0.357 0.00 0.00 +0.193 C ATOM 31 O LIG 1 -5.554 -2.938 -0.013 0.00 0.00 -0.383 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 21 27 BRANCH 23 32 ATOM 32 O LIG 1 -4.186 2.326 0.439 0.00 0.00 -0.490 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.941 3.641 -0.064 0.00 0.00 +0.257 C BRANCH 33 34 ATOM 34 C LIG 1 -5.212 4.482 0.097 0.00 0.00 +0.200 C BRANCH 34 35 ATOM 35 O LIG 1 -5.562 4.732 1.461 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -4.745 5.707 2.092 0.00 0.00 +0.194 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 13