REMARK Name = BDB047036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.004 -0.666 -1.151 0.00 0.00 -0.328 N ATOM 2 C LIG 1 0.952 0.016 0.040 0.00 0.00 +0.147 A ATOM 3 C LIG 1 -0.351 -0.085 0.528 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -0.603 0.555 1.756 0.00 0.00 +0.129 A ATOM 5 N LIG 1 0.400 1.204 2.378 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 1.609 1.218 1.796 0.00 0.00 +0.225 A ATOM 7 C LIG 1 -1.087 -0.883 -0.409 0.00 0.00 +0.015 A ATOM 8 N LIG 1 1.972 0.662 0.633 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 -0.217 -1.222 -1.430 0.00 0.00 +0.097 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.467 -1.342 -0.401 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.533 -0.441 -0.322 0.00 0.00 +0.173 A ATOM 12 F LIG 1 -3.282 0.877 -0.224 0.00 0.00 -0.201 F ATOM 13 C LIG 1 -4.865 -0.877 -0.321 0.00 0.00 +0.156 A ATOM 14 C LIG 1 -5.128 -2.245 -0.410 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.072 -3.158 -0.492 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.749 -2.711 -0.487 0.00 0.00 +0.011 A BRANCH 13 17 ATOM 17 O LIG 1 -5.809 0.111 -0.229 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.177 -0.290 -0.175 0.00 0.00 +0.260 C BRANCH 18 19 ATOM 19 C LIG 1 -8.067 0.955 -0.065 0.00 0.00 +0.156 C ATOM 20 O LIG 1 -9.448 0.539 -0.059 0.00 0.00 -0.373 OA ATOM 21 C LIG 1 -10.039 0.928 1.187 0.00 0.00 +0.160 C ATOM 22 C LIG 1 -8.898 1.193 2.141 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -7.845 1.751 1.217 0.00 0.00 +0.037 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 7 10 BRANCH 1 26 ATOM 24 C LIG 1 4.210 -0.458 -2.383 0.00 0.00 +0.061 C ATOM 25 C LIG 1 2.947 0.436 -2.422 0.00 0.00 +0.044 C ATOM 26 C LIG 1 2.158 -0.849 -2.058 0.00 0.00 +0.092 C ATOM 27 C LIG 1 3.454 -1.382 -1.395 0.00 0.00 +0.044 C BRANCH 24 33 ATOM 28 C LIG 1 8.716 1.612 1.957 0.00 0.00 +0.109 C ATOM 29 C LIG 1 8.358 0.274 1.362 0.00 0.00 +0.213 C ATOM 30 N LIG 1 7.340 0.258 0.425 0.00 0.00 -0.299 N ATOM 31 C LIG 1 6.984 -1.004 -0.223 0.00 0.00 +0.123 C ATOM 32 C LIG 1 6.505 -0.793 -1.670 0.00 0.00 +0.103 C ATOM 33 N LIG 1 5.406 0.182 -1.828 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 5.237 1.063 -0.663 0.00 0.00 +0.103 C ATOM 35 C LIG 1 6.576 1.435 0.005 0.00 0.00 +0.123 C ATOM 36 O LIG 1 8.954 -0.744 1.717 0.00 0.00 -0.276 OA ENDBRANCH 24 33 ENDBRANCH 1 26 BRANCH 4 37 ATOM 37 N LIG 1 -1.839 0.588 2.393 0.00 0.00 -0.343 N ATOM 38 H LIG 1 -2.608 0.694 1.741 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 -1.815 1.296 3.119 0.00 0.00 +0.144 HD ENDBRANCH 4 37 TORSDOF 7