REMARK Name = BDB061720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.248 0.968 0.116 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.589 -0.188 0.551 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.803 -0.213 0.722 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -1.558 0.936 0.471 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.914 2.106 0.066 0.00 0.00 +0.015 A ATOM 6 C LIG 1 0.472 2.117 -0.113 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.034 0.971 0.645 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -3.716 -0.186 0.327 0.00 0.00 -0.308 N ATOM 9 H LIG 1 -3.210 -0.955 -0.092 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.579 2.003 1.019 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.176 -0.234 0.359 0.00 0.00 +0.076 C ATOM 12 C LIG 1 -5.712 -1.399 -0.489 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -7.070 -1.907 0.002 0.00 0.00 +0.107 C ATOM 14 N LIG 1 -7.823 -0.796 0.584 0.00 0.00 -0.330 N ATOM 15 C LIG 1 -7.237 -0.205 1.796 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -5.710 -0.321 1.790 0.00 0.00 +0.041 C BRANCH 14 17 ATOM 17 C LIG 1 -9.191 -0.688 0.345 0.00 0.00 +0.030 A ATOM 18 C LIG 1 -9.729 -0.948 -0.924 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -11.099 -0.825 -1.197 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -11.992 -0.426 -0.199 0.00 0.00 -0.035 A ATOM 21 C LIG 1 -11.474 -0.142 1.067 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -10.101 -0.266 1.326 0.00 0.00 +0.023 A BRANCH 20 23 ATOM 23 C LIG 1 -13.468 -0.270 -0.517 0.00 0.00 +0.106 C ATOM 24 C LIG 1 -14.384 -1.058 0.418 0.00 0.00 +0.227 C ATOM 25 O LIG 1 -14.083 -2.128 0.943 0.00 0.00 -0.275 OA ATOM 26 N LIG 1 -15.649 -0.543 0.601 0.00 0.00 -0.256 N ATOM 27 H LIG 1 -16.266 -1.098 1.177 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 -16.220 0.536 -0.023 0.00 0.00 +0.219 C ATOM 29 O LIG 1 -17.419 0.779 0.096 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 -15.322 1.352 -0.920 0.00 0.00 +0.097 C ATOM 31 C LIG 1 -13.863 1.211 -0.517 0.00 0.00 +0.026 C ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 N LIG 1 2.632 1.064 -0.046 0.00 0.00 -0.284 N ATOM 33 H LIG 1 2.976 1.870 -0.548 0.00 0.00 +0.155 HD BRANCH 32 41 ATOM 34 C LIG 1 6.041 0.054 0.167 0.00 0.00 +0.088 A ATOM 35 C LIG 1 5.980 -1.082 0.976 0.00 0.00 +0.045 A ATOM 36 C LIG 1 4.702 -1.448 1.370 0.00 0.00 +0.144 A ATOM 37 N LIG 1 4.792 -2.561 2.158 0.00 0.00 -0.346 N ATOM 38 H LIG 1 3.997 -3.015 2.585 0.00 0.00 +0.167 HD ATOM 39 C LIG 1 6.106 -2.925 2.294 0.00 0.00 +0.085 A ATOM 40 N LIG 1 3.552 -0.834 1.065 0.00 0.00 -0.196 NA ATOM 41 C LIG 1 3.713 0.262 0.312 0.00 0.00 +0.222 A ATOM 42 C LIG 1 6.865 -2.025 1.575 0.00 0.00 +0.031 A ATOM 43 N LIG 1 4.899 0.720 -0.138 0.00 0.00 -0.213 NA BRANCH 34 47 ATOM 44 N LIG 1 9.314 0.900 -1.117 0.00 0.00 -0.261 N ATOM 45 N LIG 1 8.717 2.076 -1.368 0.00 0.00 -0.178 NA ATOM 46 C LIG 1 7.479 1.906 -0.897 0.00 0.00 +0.144 A ATOM 47 C LIG 1 7.263 0.611 -0.371 0.00 0.00 +0.039 A ATOM 48 C LIG 1 8.466 -0.032 -0.579 0.00 0.00 +0.119 A BRANCH 44 51 ATOM 49 N LIG 1 12.637 0.815 -0.661 0.00 0.00 -0.176 NA ATOM 50 C LIG 1 11.514 -0.158 -0.491 0.00 0.00 +0.141 C ATOM 51 C LIG 1 10.701 0.634 -1.553 0.00 0.00 +0.105 C ATOM 52 C LIG 1 11.642 1.813 -1.171 0.00 0.00 +0.141 C BRANCH 49 53 ATOM 53 S LIG 1 13.816 1.152 0.502 0.00 0.00 +0.032 S ATOM 54 O LIG 1 13.460 0.434 1.708 0.00 0.00 -0.158 OA ATOM 55 O LIG 1 14.010 2.586 0.517 0.00 0.00 -0.158 OA BRANCH 53 57 ATOM 56 C LIG 1 15.153 -1.104 -0.367 0.00 0.00 +0.029 C ATOM 57 C LIG 1 15.265 0.399 -0.224 0.00 0.00 +0.182 C ENDBRANCH 53 57 ENDBRANCH 49 53 BRANCH 51 58 ATOM 58 C LIG 1 10.709 0.171 -3.006 0.00 0.00 +0.151 C BRANCH 58 59 ATOM 59 C LIG 1 12.046 -0.191 -3.499 0.00 0.00 +0.065 C ATOM 60 N LIG 1 13.098 -0.500 -3.878 0.00 0.00 -0.196 NA ENDBRANCH 58 59 ENDBRANCH 51 58 ENDBRANCH 44 51 ENDBRANCH 34 47 ENDBRANCH 32 41 ENDBRANCH 1 32 TORSDOF 12