REMARK Name = BDB041933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.033 -1.353 -0.107 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.875 -1.303 0.686 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.867 -0.378 0.523 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.075 -0.475 1.676 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.544 -1.399 2.517 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.795 0.558 -0.623 0.00 0.00 +0.102 C ATOM 7 C LIG 1 -2.219 0.865 -1.101 0.00 0.00 +0.173 C ATOM 8 N LIG 1 -1.468 -2.078 1.777 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.196 -0.342 -1.079 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.188 -0.314 -1.818 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.143 -0.119 -1.606 0.00 0.00 +0.053 A ATOM 12 N LIG 1 1.461 -0.029 -1.288 0.00 0.00 -0.236 NA ATOM 13 C LIG 1 2.384 -0.604 -2.074 0.00 0.00 +0.125 A ATOM 14 C LIG 1 2.032 -1.281 -3.232 0.00 0.00 +0.044 A ATOM 15 C LIG 1 0.686 -1.377 -3.571 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.275 -0.794 -2.749 0.00 0.00 +0.024 A BRANCH 13 17 ATOM 17 N LIG 1 3.746 -0.525 -1.750 0.00 0.00 -0.267 N ATOM 18 H LIG 1 4.378 -0.953 -2.405 0.00 0.00 +0.157 HD ATOM 19 C LIG 1 4.249 0.018 -0.589 0.00 0.00 +0.246 C ATOM 20 O LIG 1 3.610 0.459 0.360 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 5.731 0.039 -0.534 0.00 0.00 +0.026 C ATOM 22 C LIG 1 6.669 -0.113 -1.677 0.00 0.00 +0.124 C ATOM 23 N LIG 1 8.006 -0.204 -1.058 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 9.032 0.489 -1.821 0.00 0.00 +0.105 C ATOM 25 C LIG 1 7.877 0.312 0.318 0.00 0.00 +0.112 C ATOM 26 C LIG 1 6.416 0.283 0.590 0.00 0.00 -0.002 C ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -1.752 -3.425 2.125 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -1.664 -3.824 3.466 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -1.917 -5.151 3.817 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.231 -6.087 2.832 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.273 -5.702 1.492 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.022 -4.376 1.136 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -2.856 1.918 -0.298 0.00 0.00 -0.297 N ATOM 34 H LIG 1 -3.403 1.676 0.525 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.604 3.262 -0.515 0.00 0.00 +0.282 C ATOM 36 O LIG 1 -1.887 3.655 -1.429 0.00 0.00 -0.267 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.267 4.194 0.474 0.00 0.00 +0.216 A ATOM 38 N LIG 1 -3.090 5.518 0.310 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 -3.680 6.329 1.223 0.00 0.00 +0.147 A ATOM 40 C LIG 1 -4.439 5.817 2.267 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -4.554 4.447 2.340 0.00 0.00 +0.115 A ATOM 42 N LIG 1 -3.982 3.607 1.462 0.00 0.00 -0.232 NA BRANCH 39 43 ATOM 43 C LIG 1 -3.540 7.838 1.090 0.00 0.00 +0.434 C ATOM 44 F LIG 1 -3.290 8.441 2.290 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -2.541 8.241 0.259 0.00 0.00 -0.164 F ATOM 46 F LIG 1 -4.681 8.422 0.623 0.00 0.00 -0.164 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -4.535 -3.180 -0.943 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -4.210 -2.183 0.164 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 8