REMARK Name = BDB021133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.598 -4.368 3.922 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.737 -2.724 2.473 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -3.277 -4.008 2.695 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.166 -4.620 1.897 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.733 -1.845 3.330 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.329 -2.541 1.092 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -6.274 5.041 0.751 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -5.725 3.692 0.413 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -6.412 2.548 0.031 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -7.908 2.480 -0.076 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -5.500 1.443 -0.245 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -5.862 0.140 -0.830 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -5.410 -0.990 -0.405 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -4.502 -1.059 0.745 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -3.194 -0.414 0.405 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -3.097 0.947 0.167 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -1.727 1.171 0.069 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -1.063 2.465 -0.215 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -1.084 0.024 0.181 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -1.999 -0.967 0.382 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -4.205 1.802 0.098 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -4.045 3.428 0.514 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -6.772 0.119 -2.015 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -6.708 1.110 -3.004 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -7.558 1.048 -4.113 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -8.460 -0.011 -4.241 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -9.501 -0.088 -5.610 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -8.519 -1.009 -3.270 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -7.673 -0.947 -2.159 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 -1.095 -4.100 3.853 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.383 -5.045 2.877 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.142 -4.932 2.940 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.678 -3.624 2.355 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 3.203 -3.553 2.492 0.00 0.00 +0.009 C BRANCH 34 35 ATOM 35 C LIG 1 3.787 -2.291 1.859 0.00 0.00 +0.096 C BRANCH 35 36 ATOM 36 C LIG 1 3.882 -2.351 0.339 0.00 0.00 +0.217 C ATOM 37 N LIG 1 4.392 -1.166 -0.174 0.00 0.00 -0.285 N ATOM 38 H LIG 1 4.695 -0.483 0.510 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 3.574 -3.348 -0.303 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 4.571 -0.830 -1.533 0.00 0.00 +0.039 A ATOM 41 C LIG 1 5.240 0.345 -1.852 0.00 0.00 +0.003 A ATOM 42 C LIG 1 5.862 1.376 -0.964 0.00 0.00 +0.146 C ATOM 43 N LIG 1 6.399 2.344 -1.909 0.00 0.00 -0.282 N ATOM 44 C LIG 1 6.202 1.955 -3.224 0.00 0.00 +0.248 C ATOM 45 O LIG 1 6.616 2.498 -4.229 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 5.434 0.707 -3.189 0.00 0.00 +0.043 A ATOM 47 C LIG 1 4.987 -0.055 -4.250 0.00 0.00 +0.013 A ATOM 48 C LIG 1 4.302 -1.228 -3.943 0.00 0.00 +0.003 A ATOM 49 C LIG 1 4.098 -1.611 -2.601 0.00 0.00 +0.023 A BRANCH 43 50 ATOM 50 C LIG 1 7.344 3.399 -1.546 0.00 0.00 +0.163 C ATOM 51 C LIG 1 7.049 4.111 -0.214 0.00 0.00 +0.240 C ATOM 52 O LIG 1 5.985 4.032 0.398 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 8.072 4.887 0.283 0.00 0.00 -0.255 N ATOM 54 H LIG 1 7.875 5.337 1.168 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 9.409 4.740 0.001 0.00 0.00 +0.219 C ATOM 56 O LIG 1 10.263 5.213 0.745 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 9.752 4.000 -1.270 0.00 0.00 +0.098 C ATOM 58 C LIG 1 8.779 2.858 -1.515 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 13