REMARK Name = BDB029077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.157 -4.987 -0.574 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -1.607 -3.568 -0.305 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -2.577 -3.373 0.688 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -3.096 -4.490 1.462 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -3.081 -2.096 0.998 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -3.894 -1.876 1.894 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -2.532 -1.052 0.162 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -2.779 0.341 0.041 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -1.929 0.811 -0.947 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -1.216 -0.257 -1.440 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -1.575 -1.392 -0.764 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -1.071 -2.618 -1.023 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -3.751 1.187 0.708 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -5.127 0.923 0.621 0.00 0.00 +0.174 A ATOM 15 O LIG 1 -5.540 -0.142 -0.146 0.00 0.00 -0.484 OA ATOM 16 C LIG 1 -6.942 -0.109 -0.415 0.00 0.00 +0.270 C ATOM 17 C LIG 1 -7.720 0.221 0.846 0.00 0.00 +0.270 C ATOM 18 O LIG 1 -7.399 1.541 1.297 0.00 0.00 -0.482 OA ATOM 19 C LIG 1 -6.034 1.747 1.297 0.00 0.00 +0.205 A ATOM 20 C LIG 1 -5.582 2.864 2.011 0.00 0.00 +0.175 A ATOM 21 C LIG 1 -4.216 3.158 2.083 0.00 0.00 +0.082 A ATOM 22 C LIG 1 -3.307 2.305 1.432 0.00 0.00 +0.029 A BRANCH 21 23 ATOM 23 C LIG 1 -3.644 4.334 2.804 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -2.445 4.584 2.776 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -4.505 5.143 3.487 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -4.144 5.975 3.929 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -5.505 4.974 3.462 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -6.526 3.647 2.630 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -7.383 3.213 2.443 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 8 13 BRANCH 10 30 ATOM 30 C LIG 1 -0.300 -0.206 -2.562 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 1.139 -0.026 -2.127 0.00 0.00 +0.237 C ATOM 32 N LIG 1 1.679 -1.139 -1.499 0.00 0.00 -0.283 N ATOM 33 H LIG 1 1.042 -1.919 -1.320 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 1.738 1.014 -2.387 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 3.015 -1.322 -1.049 0.00 0.00 +0.057 A ATOM 36 C LIG 1 3.370 -2.540 -0.470 0.00 0.00 +0.080 A ATOM 37 CL LIG 1 2.252 -3.828 -0.250 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 4.677 -2.709 -0.063 0.00 0.00 +0.134 A ATOM 39 N LIG 1 5.639 -1.770 -0.199 0.00 0.00 -0.239 NA ATOM 40 C LIG 1 5.318 -0.578 -0.748 0.00 0.00 +0.123 A ATOM 41 C LIG 1 4.005 -0.339 -1.162 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 6.314 0.387 -0.835 0.00 0.00 -0.308 N ATOM 43 C LIG 1 6.245 1.485 -1.824 0.00 0.00 +0.097 C ATOM 44 C LIG 1 5.746 2.757 -1.139 0.00 0.00 +0.030 C ATOM 45 C LIG 1 7.631 1.719 -2.474 0.00 0.00 +0.182 C ATOM 46 O LIG 1 8.690 1.966 -1.545 0.00 0.00 -0.376 OA ATOM 47 C LIG 1 8.606 1.162 -0.356 0.00 0.00 +0.179 C ATOM 48 C LIG 1 7.675 -0.054 -0.473 0.00 0.00 +0.135 C ENDBRANCH 40 42 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 7