REMARK Name = BDB045177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.449 1.215 -2.334 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.574 1.125 -1.248 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.533 1.977 -1.139 0.00 0.00 -0.044 A ATOM 4 C LIG 1 0.749 2.940 -2.132 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.121 3.032 -3.218 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.215 2.169 -3.322 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.475 0.314 -2.307 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.436 0.377 -3.361 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.512 -0.684 -3.126 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -6.923 1.661 -2.779 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -6.398 0.610 -1.892 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -5.420 -0.357 -1.990 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -5.377 -1.083 -0.820 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.298 -0.528 -0.054 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -6.961 0.513 -0.651 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.693 -0.871 1.309 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -7.703 -0.173 1.990 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -8.060 -0.525 3.295 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.412 -1.579 3.936 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.407 -2.282 3.275 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.051 -1.929 1.970 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 1.489 1.840 0.013 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 2.773 1.058 -0.321 0.00 0.00 +0.026 C ATOM 24 C LIG 1 2.600 -0.476 -0.419 0.00 0.00 +0.120 C ATOM 25 C LIG 1 3.956 -1.021 0.056 0.00 0.00 +0.126 C ATOM 26 N LIG 1 4.542 0.027 0.861 0.00 0.00 -0.266 N ATOM 27 C LIG 1 5.688 -0.089 1.615 0.00 0.00 +0.408 C ATOM 28 O LIG 1 6.123 0.825 2.307 0.00 0.00 -0.226 OA ATOM 29 C LIG 1 3.760 1.232 0.842 0.00 0.00 +0.115 C BRANCH 24 30 ATOM 30 C LIG 1 2.343 -1.138 -1.759 0.00 0.00 +0.310 C ATOM 31 O LIG 1 2.450 -2.350 -1.907 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 2.002 -0.354 -2.792 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 1.822 0.582 -2.601 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 24 30 BRANCH 27 34 ATOM 34 O LIG 1 6.267 -1.346 1.480 0.00 0.00 -0.411 OA BRANCH 34 35 ATOM 35 C LIG 1 7.432 -1.558 2.228 0.00 0.00 +0.133 A ATOM 36 C LIG 1 8.618 -1.781 1.532 0.00 0.00 +0.046 A ATOM 37 C LIG 1 9.786 -2.050 2.245 0.00 0.00 +0.004 A ATOM 38 C LIG 1 9.755 -2.106 3.640 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.556 -1.900 4.326 0.00 0.00 +0.004 A ATOM 40 C LIG 1 7.384 -1.632 3.619 0.00 0.00 +0.046 A ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11