REMARK Name = BDB011396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.669 0.392 1.077 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.666 0.596 0.115 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.529 0.378 0.736 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.979 0.406 0.386 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.570 0.176 1.751 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.573 -0.046 2.735 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.689 -0.285 3.925 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.318 0.111 2.056 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.053 0.100 2.293 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.947 0.173 2.003 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.915 0.848 1.028 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.503 1.536 0.095 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.281 0.674 1.271 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.242 1.281 0.361 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.754 0.065 2.417 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.915 -0.445 3.322 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.505 -1.198 4.753 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.494 -0.400 3.095 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.374 -0.696 -0.589 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -3.042 -0.373 -1.781 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.419 -1.373 -2.677 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -4.054 -1.018 -3.803 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.141 -2.710 -2.415 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -2.478 -3.051 -1.233 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -2.099 -2.052 -0.329 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -3.531 -3.724 -3.344 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -3.834 -4.570 -4.080 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 29 ATOM 28 C LIG 1 3.878 -0.434 0.191 0.00 0.00 +0.228 A ATOM 29 C LIG 1 3.104 0.516 0.826 0.00 0.00 +0.078 A ATOM 30 C LIG 1 3.809 1.622 1.238 0.00 0.00 +0.129 A ATOM 31 N LIG 1 5.130 1.798 1.028 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 5.801 0.826 0.387 0.00 0.00 +0.220 A ATOM 33 N LIG 1 5.199 -0.295 -0.044 0.00 0.00 -0.179 NA BRANCH 32 34 ATOM 34 N LIG 1 7.173 0.975 0.183 0.00 0.00 -0.306 N ATOM 35 C LIG 1 7.656 2.342 0.279 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.721 0.155 -0.884 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 4.143 -2.565 -0.760 0.00 0.00 +0.279 C ATOM 38 O LIG 1 3.247 -1.590 -0.238 0.00 0.00 -0.479 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 0.904 1.033 -1.263 0.00 0.00 +0.081 C ATOM 40 C LIG 1 0.056 2.240 -1.669 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.780 -0.105 -2.272 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7