REMARK Name = BDB003784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.343 -1.025 1.211 0.00 0.00 -0.284 N ATOM 2 H LIG 1 1.720 -1.950 1.351 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.392 -0.141 0.980 0.00 0.00 +0.221 A ATOM 4 N LIG 1 3.614 -0.686 1.026 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 4.708 0.089 0.797 0.00 0.00 +0.163 A ATOM 6 N LIG 1 5.980 -0.537 0.864 0.00 0.00 -0.324 N ATOM 7 C LIG 1 6.851 -0.469 -0.244 0.00 0.00 +0.091 A ATOM 8 C LIG 1 7.281 0.773 -0.729 0.00 0.00 +0.066 A ATOM 9 C LIG 1 6.976 2.055 -0.053 0.00 0.00 +0.261 A ATOM 10 N LIG 1 5.692 2.363 0.409 0.00 0.00 -0.307 N ATOM 11 C LIG 1 5.459 3.761 0.776 0.00 0.00 +0.152 C ATOM 12 O LIG 1 7.893 2.881 -0.031 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 8.140 0.858 -1.848 0.00 0.00 +0.015 A ATOM 14 C LIG 1 8.574 -0.286 -2.511 0.00 0.00 +0.004 A ATOM 15 C LIG 1 8.161 -1.525 -2.049 0.00 0.00 +0.040 A ATOM 16 C LIG 1 7.320 -1.607 -0.938 0.00 0.00 +0.148 A ATOM 17 F LIG 1 6.947 -2.842 -0.564 0.00 0.00 -0.203 F ATOM 18 C LIG 1 5.946 -1.800 1.611 0.00 0.00 +0.151 C ATOM 19 C LIG 1 4.594 1.454 0.542 0.00 0.00 +0.106 A ATOM 20 C LIG 1 3.285 1.911 0.531 0.00 0.00 +0.144 A ATOM 21 N LIG 1 2.190 1.151 0.733 0.00 0.00 -0.220 NA ENDBRANCH 1 3 BRANCH 1 25 ATOM 22 C LIG 1 -2.899 -0.775 1.321 0.00 0.00 -0.022 A ATOM 23 C LIG 1 -2.142 0.392 1.087 0.00 0.00 +0.061 A ATOM 24 C LIG 1 -0.731 0.304 1.042 0.00 0.00 +0.036 A ATOM 25 C LIG 1 -0.049 -0.900 1.242 0.00 0.00 +0.034 A ATOM 26 C LIG 1 -0.818 -2.039 1.501 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.213 -1.981 1.545 0.00 0.00 +0.007 A BRANCH 23 28 ATOM 28 C LIG 1 -2.792 1.741 0.876 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -3.650 2.075 1.881 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.906 2.776 0.801 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.515 1.799 -0.277 0.00 0.00 -0.166 F ENDBRANCH 23 28 BRANCH 22 32 ATOM 32 C LIG 1 -4.422 -0.768 1.402 0.00 0.00 +0.120 C BRANCH 32 36 ATOM 33 N LIG 1 -6.896 -0.116 -0.593 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 -7.490 -1.272 0.092 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -6.482 -2.007 1.018 0.00 0.00 +0.100 C ATOM 36 N LIG 1 -5.046 -1.888 0.669 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -4.926 -1.721 -0.794 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -5.743 -0.551 -1.408 0.00 0.00 +0.100 C BRANCH 33 40 ATOM 39 C LIG 1 -7.355 1.938 -1.925 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -7.895 0.623 -1.371 0.00 0.00 +0.081 C ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 22 32 ENDBRANCH 1 25 TORSDOF 6