REMARK Name = BDB051171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.570 0.321 -0.351 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.728 -1.010 -0.940 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.536 -1.027 -1.567 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.085 -1.241 -1.508 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.953 0.942 0.025 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.772 2.294 0.463 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.409 2.792 -0.291 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.702 0.164 1.123 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 4.222 0.424 1.192 0.00 0.00 +0.074 C ATOM 10 C LIG 1 4.579 1.899 1.366 0.00 0.00 +0.017 C BRANCH 9 13 ATOM 11 N LIG 1 6.329 -0.133 0.095 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.716 0.013 1.019 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.953 -0.180 -0.011 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.378 -0.669 -0.980 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.169 -0.779 -0.893 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 8.611 -0.294 -0.794 0.00 0.00 +0.018 C BRANCH 16 18 ATOM 17 C LIG 1 10.939 -0.495 -1.736 0.00 0.00 +0.004 C ATOM 18 C LIG 1 9.500 -0.976 -1.833 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 -0.411 0.302 0.847 0.00 0.00 +0.024 C BRANCH 19 20 ATOM 20 C LIG 1 -1.863 -0.110 0.489 0.00 0.00 -0.008 C ATOM 21 C LIG 1 -2.076 -1.618 0.683 0.00 0.00 +0.008 C BRANCH 20 22 ATOM 22 C LIG 1 -2.856 0.689 1.368 0.00 0.00 +0.038 C BRANCH 22 23 ATOM 23 C LIG 1 -4.305 0.520 0.974 0.00 0.00 -0.047 A ATOM 24 C LIG 1 -4.795 1.097 -0.202 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -6.136 0.936 -0.568 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -7.021 0.195 0.231 0.00 0.00 -0.018 A ATOM 27 C LIG 1 -6.519 -0.378 1.409 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.180 -0.218 1.779 0.00 0.00 +0.004 A BRANCH 26 29 ATOM 29 C LIG 1 -8.431 0.025 -0.157 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -9.245 1.136 -0.437 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -10.583 0.975 -0.804 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -11.132 -0.302 -0.899 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -10.343 -1.417 -0.625 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -9.005 -1.254 -0.257 0.00 0.00 +0.008 A ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14