REMARK Name = BDB036429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.198 0.794 -0.514 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -0.052 1.746 -0.762 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.196 0.329 -1.339 0.00 0.00 +0.246 C ATOM 4 O LIG 1 1.591 1.011 -2.281 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.819 -0.989 -1.076 0.00 0.00 +0.058 A ATOM 6 C LIG 1 3.225 -1.100 -1.033 0.00 0.00 +0.044 A ATOM 7 C LIG 1 3.766 -2.367 -0.774 0.00 0.00 +0.024 A ATOM 8 C LIG 1 2.944 -3.486 -0.598 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.560 -3.362 -0.679 0.00 0.00 +0.001 A ATOM 10 C LIG 1 0.994 -2.115 -0.927 0.00 0.00 +0.015 A BRANCH 6 11 ATOM 11 N LIG 1 4.036 0.044 -1.194 0.00 0.00 -0.314 N ATOM 12 H LIG 1 3.604 0.740 -1.810 0.00 0.00 +0.152 HD BRANCH 11 13 ATOM 13 C LIG 1 5.342 0.354 -0.790 0.00 0.00 +0.032 A ATOM 14 C LIG 1 5.949 -0.225 0.330 0.00 0.00 +0.035 A ATOM 15 C LIG 1 7.275 0.082 0.690 0.00 0.00 +0.057 A ATOM 16 C LIG 1 7.998 0.990 -0.092 0.00 0.00 +0.012 A ATOM 17 C LIG 1 7.410 1.575 -1.211 0.00 0.00 +0.002 A ATOM 18 C LIG 1 6.094 1.256 -1.555 0.00 0.00 +0.023 A BRANCH 15 19 ATOM 19 C LIG 1 7.881 -0.555 1.914 0.00 0.00 +0.417 C ATOM 20 F LIG 1 9.215 -0.316 2.050 0.00 0.00 -0.166 F ATOM 21 F LIG 1 7.745 -1.911 1.920 0.00 0.00 -0.166 F ATOM 22 F LIG 1 7.304 -0.117 3.067 0.00 0.00 -0.166 F ENDBRANCH 15 19 ENDBRANCH 11 13 ENDBRANCH 6 11 ENDBRANCH 3 5 BRANCH 1 23 ATOM 23 C LIG 1 0.092 0.466 0.895 0.00 0.00 +0.140 C BRANCH 23 29 ATOM 24 N LIG 1 -4.371 0.185 0.298 0.00 0.00 -0.282 N ATOM 25 C LIG 1 -4.685 1.190 1.200 0.00 0.00 +0.248 C ATOM 26 O LIG 1 -5.777 1.651 1.469 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -3.420 1.643 1.788 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -2.377 0.957 1.166 0.00 0.00 -0.013 A ATOM 29 C LIG 1 -1.056 1.192 1.537 0.00 0.00 -0.025 A ATOM 30 C LIG 1 -0.832 2.145 2.549 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -1.898 2.831 3.162 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.216 2.581 2.780 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -2.933 0.050 0.116 0.00 0.00 +0.145 C BRANCH 24 40 ATOM 34 O LIG 1 -8.707 -0.572 -3.020 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -7.743 -0.473 -2.266 0.00 0.00 +0.219 C ATOM 36 N LIG 1 -6.787 0.491 -2.463 0.00 0.00 -0.255 N ATOM 37 H LIG 1 -6.948 1.125 -3.233 0.00 0.00 +0.158 HD ATOM 38 C LIG 1 -5.585 0.636 -1.809 0.00 0.00 +0.240 C ATOM 39 O LIG 1 -4.758 1.456 -2.205 0.00 0.00 -0.273 OA ATOM 40 C LIG 1 -5.311 -0.363 -0.674 0.00 0.00 +0.163 C ATOM 41 C LIG 1 -6.624 -0.845 -0.057 0.00 0.00 +0.041 C ATOM 42 C LIG 1 -7.497 -1.454 -1.143 0.00 0.00 +0.098 C ENDBRANCH 24 40 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 7