REMARK Name = BDB040193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.286 0.152 -0.857 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -1.878 0.089 -0.765 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.227 -0.861 0.018 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.915 -1.765 0.743 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -3.268 -1.734 0.704 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -3.957 -0.821 -0.098 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.176 -0.941 0.088 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.111 -0.148 -0.559 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.974 0.794 -1.318 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.432 -0.668 -0.180 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.681 -0.228 -0.579 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.804 -0.923 -0.109 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.629 -2.022 0.768 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.350 -2.448 1.180 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.255 -1.749 0.680 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.793 -1.966 0.915 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.165 -3.615 2.112 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.451 -4.624 1.542 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.336 -4.172 2.526 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.491 -3.271 3.244 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.192 -0.481 -0.515 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.765 0.393 0.505 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.862 -0.129 1.374 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.007 1.051 0.059 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.416 2.048 1.181 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.577 3.132 0.478 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.657 2.291 -0.810 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.108 0.118 -0.402 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -3.958 -2.723 1.557 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.404 -3.998 1.773 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -4.044 -4.944 2.579 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.254 -4.632 3.191 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.819 -3.375 3.002 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.176 -2.430 2.196 0.00 0.00 +0.010 A ENDBRANCH 5 29 BRANCH 1 35 ATOM 35 C LIG 1 -4.019 1.272 -1.802 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.520 1.272 -3.299 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -3.523 2.810 -3.265 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -3.433 2.734 -1.732 0.00 0.00 +0.012 C BRANCH 35 39 ATOM 39 C LIG 1 -5.571 1.218 -1.761 0.00 0.00 +0.088 C BRANCH 39 42 ATOM 40 C LIG 1 -7.154 3.898 -1.460 0.00 0.00 +0.151 C ATOM 41 N LIG 1 -6.877 2.947 -0.418 0.00 0.00 -0.320 N ATOM 42 C LIG 1 -6.188 1.762 -0.513 0.00 0.00 +0.134 A ATOM 43 N LIG 1 -6.215 1.179 0.669 0.00 0.00 -0.135 NA ATOM 44 N LIG 1 -6.899 1.988 1.541 0.00 0.00 -0.138 NA ATOM 45 C LIG 1 -7.288 3.047 0.875 0.00 0.00 +0.224 A ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 9