REMARK Name = BDB047415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.494 -0.120 2.111 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.461 0.884 1.147 0.00 0.00 +0.047 A ATOM 3 C LIG 1 0.658 0.752 0.008 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.146 -0.378 -0.185 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.117 -1.371 0.807 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.692 -1.244 1.946 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.991 -0.496 -1.348 0.00 0.00 -0.264 N ATOM 8 C LIG 1 -2.277 -1.243 -1.220 0.00 0.00 +0.121 C ATOM 9 C LIG 1 -3.116 -1.273 -2.518 0.00 0.00 +0.106 C ATOM 10 N LIG 1 -2.284 -1.464 -3.704 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 -1.686 -2.283 -3.581 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -1.423 -0.276 -3.816 0.00 0.00 +0.178 C ATOM 13 C LIG 1 -0.511 -0.072 -2.601 0.00 0.00 +0.234 C ATOM 14 O LIG 1 0.591 0.453 -2.789 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 -3.184 -0.710 -0.081 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 -3.592 0.633 -0.366 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.394 1.202 0.670 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 -5.808 0.679 0.629 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -6.422 0.188 1.789 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -7.734 -0.290 1.748 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -8.462 -0.270 0.553 0.00 0.00 -0.050 A ATOM 22 C LIG 1 -9.859 -0.811 0.503 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -7.848 0.215 -0.608 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.537 0.693 -0.568 0.00 0.00 +0.006 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 O LIG 1 2.314 0.113 3.179 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 2.976 -1.019 3.752 0.00 0.00 +0.231 C BRANCH 26 27 ATOM 27 C LIG 1 4.021 -1.627 2.821 0.00 0.00 +0.069 C BRANCH 27 28 ATOM 28 C LIG 1 5.057 -0.606 2.365 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 O LIG 1 5.889 -1.236 1.387 0.00 0.00 -0.375 OA BRANCH 29 30 ATOM 30 C LIG 1 6.717 -0.294 0.690 0.00 0.00 +0.198 C BRANCH 30 32 ATOM 31 C LIG 1 6.426 1.743 -0.801 0.00 0.00 +0.125 A ATOM 32 C LIG 1 5.969 0.479 -0.378 0.00 0.00 +0.020 A ATOM 33 C LIG 1 4.831 -0.075 -0.992 0.00 0.00 +0.009 A ATOM 34 C LIG 1 4.132 0.628 -1.970 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.573 1.886 -2.364 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.719 2.439 -1.788 0.00 0.00 +0.046 A BRANCH 31 38 ATOM 37 C LIG 1 8.067 3.465 -0.608 0.00 0.00 +0.277 C ATOM 38 O LIG 1 7.563 2.204 -0.188 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 13