REMARK Name = BDB036129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.938 -1.448 -0.422 0.00 0.00 -0.302 NA ATOM 2 C LIG 1 1.577 -0.416 0.562 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.171 -0.584 1.138 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.867 -0.541 0.010 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.516 0.840 -0.229 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.818 0.205 -0.183 0.00 0.00 -0.310 N ATOM 7 C LIG 1 -2.276 -0.960 0.479 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.366 -1.216 -1.278 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.778 -2.176 -0.960 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.643 0.134 -1.340 0.00 0.00 +0.187 A ATOM 11 C LIG 1 -4.220 1.276 -1.908 0.00 0.00 +0.280 A ATOM 12 N LIG 1 -4.904 1.191 -3.071 0.00 0.00 -0.106 NA ATOM 13 N LIG 1 -5.088 -0.022 -3.641 0.00 0.00 -0.134 NA ATOM 14 C LIG 1 -4.567 -1.099 -3.030 0.00 0.00 +0.247 A ATOM 15 N LIG 1 -3.846 -1.083 -1.898 0.00 0.00 -0.214 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.050 2.558 -1.448 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.355 2.852 -0.139 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.542 2.525 0.535 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.754 2.995 1.840 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -4.771 3.742 2.475 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.977 4.173 3.726 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.594 4.074 1.822 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.397 3.648 0.509 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.685 1.870 -0.129 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.168 0.640 0.352 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -7.197 2.504 -1.048 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -6.469 -0.181 1.374 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.189 -1.610 0.898 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.241 -0.210 2.696 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -8.440 0.122 -0.204 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.326 -0.258 -1.682 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -9.619 1.067 0.048 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.966 -2.382 0.057 0.00 0.00 +0.088 C BRANCH 33 41 ATOM 34 C LIG 1 9.063 0.403 -0.327 0.00 0.00 +0.081 C ATOM 35 C LIG 1 8.301 0.706 0.946 0.00 0.00 +0.139 C ATOM 36 O LIG 1 8.527 1.656 1.686 0.00 0.00 -0.297 OA ATOM 37 C LIG 1 7.214 -0.307 1.223 0.00 0.00 +0.081 C ATOM 38 C LIG 1 7.192 -1.158 -0.065 0.00 0.00 -0.022 C ATOM 39 C LIG 1 6.806 -2.615 0.223 0.00 0.00 +0.007 C ATOM 40 C LIG 1 5.372 -2.770 0.736 0.00 0.00 +0.005 C ATOM 41 C LIG 1 4.378 -1.754 0.140 0.00 0.00 +0.003 C ATOM 42 C LIG 1 4.871 -1.248 -1.220 0.00 0.00 +0.005 C ATOM 43 C LIG 1 6.237 -0.553 -1.128 0.00 0.00 +0.007 C ATOM 44 C LIG 1 8.662 -1.064 -0.528 0.00 0.00 +0.020 C BRANCH 34 45 ATOM 45 C LIG 1 10.569 0.581 -0.176 0.00 0.00 +0.170 C BRANCH 45 47 ATOM 46 C LIG 1 10.731 2.960 -0.100 0.00 0.00 +0.194 C ATOM 47 O LIG 1 11.037 1.771 -0.818 0.00 0.00 -0.382 OA ENDBRANCH 45 47 ENDBRANCH 34 45 ENDBRANCH 33 41 ENDBRANCH 1 33 TORSDOF 10