REMARK Name = BDB021042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.039 5.593 -0.902 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -4.200 4.447 -0.039 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -4.995 4.495 0.580 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.088 3.901 0.558 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.350 2.809 1.368 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.217 2.148 2.015 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.046 0.780 1.443 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -3.026 0.154 0.704 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.551 -1.067 0.297 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -1.334 -1.259 0.768 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -4.295 0.779 0.370 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -1.009 -0.131 1.482 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -4.557 1.981 1.277 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -1.964 4.357 0.377 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.278 0.043 2.129 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.497 -0.139 1.415 0.00 0.00 +0.012 A ATOM 17 C LIG 1 2.727 0.032 2.090 0.00 0.00 -0.014 A ATOM 18 C LIG 1 3.933 -0.137 1.394 0.00 0.00 +0.037 A ATOM 19 C LIG 1 3.911 -0.469 0.043 0.00 0.00 +0.075 A ATOM 20 N LIG 1 2.755 -0.632 -0.632 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 2.733 0.373 3.452 0.00 0.00 +0.011 A ATOM 22 C LIG 1 1.540 0.542 4.148 0.00 0.00 +0.039 A ATOM 23 C LIG 1 1.596 -0.471 0.054 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.328 0.375 3.488 0.00 0.00 +0.133 A ATOM 25 F LIG 1 -0.799 0.535 4.200 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 5.129 -0.658 -0.734 0.00 0.00 +0.041 A ATOM 27 C LIG 1 5.322 -0.745 -2.145 0.00 0.00 +0.069 A ATOM 28 C LIG 1 4.305 -0.652 -3.223 0.00 0.00 +0.068 C ATOM 29 N LIG 1 6.613 -0.928 -2.464 0.00 0.00 -0.176 NA ATOM 30 N LIG 1 7.236 -0.975 -1.279 0.00 0.00 -0.274 N ATOM 31 C LIG 1 8.663 -1.182 -1.241 0.00 0.00 +0.172 C ATOM 32 C LIG 1 6.400 -0.818 -0.214 0.00 0.00 +0.118 A ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 33 ATOM 33 C LIG 1 -3.296 -2.021 -0.597 0.00 0.00 +0.059 C ATOM 34 C LIG 1 -3.023 -3.484 -0.207 0.00 0.00 +0.039 C ATOM 35 C LIG 1 -1.942 -4.080 -1.096 0.00 0.00 +0.160 C ATOM 36 O LIG 1 -2.345 -4.117 -2.467 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -3.131 -3.008 -2.901 0.00 0.00 +0.160 C ATOM 38 C LIG 1 -2.925 -1.756 -2.065 0.00 0.00 +0.039 C ENDBRANCH 9 33 TORSDOF 3