REMARK Name = BDB004153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.656 0.101 1.710 0.00 0.00 +0.105 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.400 -1.356 0.729 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.964 -0.103 1.109 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.674 0.547 1.433 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.700 -2.364 0.791 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.813 -1.409 0.181 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -7.457 1.370 -4.001 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -7.150 0.867 -2.627 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -7.178 -0.440 -2.158 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -7.505 -1.618 -3.029 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -6.858 -0.506 -0.735 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -6.952 -1.699 0.115 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -6.075 -2.027 0.990 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -4.853 -1.288 1.293 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -5.121 0.124 1.695 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -5.853 1.032 0.945 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -5.721 2.223 1.655 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -6.415 3.504 1.371 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -4.922 2.037 2.685 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -4.546 0.731 2.710 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -6.458 0.738 -0.281 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -6.665 1.966 -1.422 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -8.157 -2.576 -0.012 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.431 -2.036 -0.235 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.541 -2.881 -0.338 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -10.379 -4.261 -0.204 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -11.746 -5.299 -0.340 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -9.119 -4.804 0.042 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -8.008 -3.962 0.145 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 0.538 -0.275 0.829 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 0.508 0.303 -0.586 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 N LIG 1 0.521 1.753 -0.624 0.00 0.00 -0.313 N ATOM 33 H LIG 1 -0.261 2.232 -0.199 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 1.680 2.411 -0.265 0.00 0.00 +0.217 A ATOM 35 N LIG 1 2.869 1.807 -0.374 0.00 0.00 -0.200 NA ATOM 36 C LIG 1 3.969 2.505 -0.040 0.00 0.00 +0.126 A ATOM 37 C LIG 1 3.888 3.803 0.419 0.00 0.00 +0.063 A ATOM 38 C LIG 1 2.627 4.335 0.512 0.00 0.00 +0.118 A ATOM 39 N LIG 1 1.514 3.662 0.179 0.00 0.00 -0.223 NA BRANCH 36 40 ATOM 40 N LIG 1 5.227 1.877 -0.135 0.00 0.00 -0.313 N ATOM 41 C LIG 1 6.413 2.454 -0.696 0.00 0.00 +0.124 C ATOM 42 C LIG 1 6.929 1.017 -0.902 0.00 0.00 +0.087 C ATOM 43 C LIG 1 7.956 0.466 0.134 0.00 0.00 +0.232 C ATOM 44 O LIG 1 7.974 0.635 1.346 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 8.915 -0.223 -0.563 0.00 0.00 -0.230 N ATOM 46 C LIG 1 8.800 -0.083 -1.925 0.00 0.00 +0.224 C ATOM 47 O LIG 1 9.577 -0.514 -2.763 0.00 0.00 -0.275 OA ATOM 48 C LIG 1 7.556 0.703 -2.252 0.00 0.00 +0.115 C ATOM 49 C LIG 1 5.456 0.600 -0.745 0.00 0.00 +0.124 C BRANCH 45 50 ATOM 50 C LIG 1 10.123 -0.774 0.043 0.00 0.00 +0.170 C ATOM 51 C LIG 1 11.054 0.380 0.435 0.00 0.00 +0.240 C ATOM 52 O LIG 1 11.001 1.500 -0.075 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 12.023 0.079 1.365 0.00 0.00 -0.255 N ATOM 54 H LIG 1 12.635 0.835 1.627 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.144 -1.071 2.107 0.00 0.00 +0.219 C ATOM 56 O LIG 1 13.004 -1.174 2.976 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 11.213 -2.209 1.754 0.00 0.00 +0.098 C ATOM 58 C LIG 1 9.879 -1.690 1.241 0.00 0.00 +0.041 C ENDBRANCH 45 50 ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 10