REMARK Name = BDB061093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.286 1.862 -1.239 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 2.386 1.557 -0.052 0.00 0.00 +0.243 C ATOM 3 N LIG 1 3.525 0.913 0.459 0.00 0.00 -0.292 N ATOM 4 C LIG 1 3.361 -0.051 1.554 0.00 0.00 +0.144 C ATOM 5 C LIG 1 2.822 -1.344 0.997 0.00 0.00 -0.019 A ATOM 6 C LIG 1 1.482 -1.540 0.611 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.272 -2.707 -0.150 0.00 0.00 +0.120 A ATOM 8 N LIG 1 2.184 -3.674 -0.432 0.00 0.00 -0.250 NA ATOM 9 C LIG 1 3.441 -3.502 0.028 0.00 0.00 +0.144 A ATOM 10 C LIG 1 0.304 -0.665 0.914 0.00 0.00 +0.003 C ATOM 11 C LIG 1 0.314 0.799 1.317 0.00 0.00 +0.148 C ATOM 12 N LIG 1 -0.931 1.429 0.857 0.00 0.00 -0.254 N ATOM 13 C LIG 1 -2.081 0.705 1.013 0.00 0.00 +0.189 C ATOM 14 N LIG 1 -2.108 -0.583 1.205 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 -0.651 2.723 0.556 0.00 0.00 +0.186 C ATOM 16 N LIG 1 0.578 3.141 0.586 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 -0.921 -1.243 1.001 0.00 0.00 +0.120 C ATOM 18 C LIG 1 3.784 -2.349 0.728 0.00 0.00 +0.038 A ATOM 19 C LIG 1 1.338 1.902 0.989 0.00 0.00 +0.217 C ENDROOT BRANCH 3 20 ATOM 20 C LIG 1 4.703 0.747 -0.454 0.00 0.00 +0.088 C ATOM 21 C LIG 1 5.217 2.052 -1.117 0.00 0.00 +0.098 C ATOM 22 C LIG 1 6.644 1.498 -0.936 0.00 0.00 +0.252 C ATOM 23 F LIG 1 7.596 2.400 -0.615 0.00 0.00 -0.206 F ATOM 24 F LIG 1 7.125 0.768 -1.968 0.00 0.00 -0.206 F ATOM 25 C LIG 1 6.083 0.672 0.242 0.00 0.00 +0.098 C ENDBRANCH 3 20 BRANCH 9 26 ATOM 26 C LIG 1 4.508 -4.555 -0.241 0.00 0.00 +0.434 C ATOM 27 F LIG 1 4.089 -5.613 -0.988 0.00 0.00 -0.164 F ATOM 28 F LIG 1 5.589 -4.037 -0.896 0.00 0.00 -0.164 F ATOM 29 F LIG 1 5.008 -5.085 0.914 0.00 0.00 -0.164 F ENDBRANCH 9 26 BRANCH 13 30 ATOM 30 N LIG 1 -3.270 1.381 1.027 0.00 0.00 -0.312 N ATOM 31 H LIG 1 -3.951 0.742 1.433 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.826 1.864 -0.239 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 C LIG 1 -4.624 0.795 -0.930 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -5.931 0.479 -0.569 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.791 1.030 0.506 0.00 0.00 +0.080 C ATOM 36 C LIG 1 -8.131 0.425 0.088 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -7.887 -0.745 -0.723 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -6.619 -0.548 -1.205 0.00 0.00 +0.124 A ATOM 39 C LIG 1 -6.053 -1.305 -2.211 0.00 0.00 +0.049 A ATOM 40 C LIG 1 -4.747 -1.002 -2.594 0.00 0.00 +0.042 A ATOM 41 C LIG 1 -4.049 0.034 -1.957 0.00 0.00 +0.129 A ATOM 42 F LIG 1 -2.794 0.293 -2.351 0.00 0.00 -0.205 F ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 13 30 TORSDOF 5