REMARK Name = BDB063630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.380 -0.422 0.692 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -1.183 -1.052 0.333 0.00 0.00 +0.121 A ATOM 3 N LIG 1 0.048 -0.761 0.829 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 0.114 0.231 1.756 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -1.004 0.927 2.194 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -2.247 0.600 1.649 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.606 -1.665 -1.233 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -6.297 -1.349 -0.785 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.224 -2.182 -1.155 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -3.930 -1.897 -0.686 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -3.702 -0.789 0.132 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -4.723 0.031 0.479 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -5.466 -3.292 -1.982 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -6.753 -3.582 -2.438 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.969 -0.256 0.026 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -7.822 -2.774 -2.062 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -11.656 -2.748 4.436 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -10.594 -2.900 3.377 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -10.693 -2.091 2.252 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -9.676 -2.322 1.206 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -9.648 -1.180 0.255 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -8.760 -0.886 -0.808 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -9.096 0.264 -1.416 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -10.168 0.716 -0.732 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -10.555 -0.144 0.253 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -11.690 -0.023 1.198 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -11.940 -1.401 1.851 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -9.680 -3.710 3.531 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -10.800 1.972 -1.123 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -11.599 1.811 -2.425 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -10.905 2.537 -3.566 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -10.826 3.936 -3.296 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -10.383 4.286 -1.986 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -9.792 3.129 -1.196 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 1.444 0.527 2.384 0.00 0.00 +0.265 C ATOM 36 N LIG 1 2.624 0.332 1.658 0.00 0.00 -0.296 N ATOM 37 C LIG 1 3.892 0.407 2.378 0.00 0.00 +0.108 C ATOM 38 C LIG 1 4.997 -0.353 1.650 0.00 0.00 +0.023 C ATOM 39 C LIG 1 5.232 0.189 0.228 0.00 0.00 -0.002 C ATOM 40 C LIG 1 3.957 0.811 -0.368 0.00 0.00 +0.023 C ATOM 41 C LIG 1 2.684 0.189 0.202 0.00 0.00 +0.108 C ATOM 42 O LIG 1 1.458 0.939 3.547 0.00 0.00 -0.268 OA BRANCH 39 43 ATOM 43 C LIG 1 6.352 1.235 0.252 0.00 0.00 +0.027 C ATOM 44 C LIG 1 6.845 1.796 -1.094 0.00 0.00 +0.110 C ATOM 45 N LIG 1 8.180 1.664 -0.582 0.00 0.00 -0.329 N ATOM 46 C LIG 1 7.792 0.702 0.402 0.00 0.00 +0.110 C BRANCH 45 47 ATOM 47 C LIG 1 9.392 1.846 -1.271 0.00 0.00 +0.043 A ATOM 48 C LIG 1 10.626 1.304 -0.921 0.00 0.00 +0.070 A ATOM 49 C LIG 1 11.073 0.388 0.149 0.00 0.00 +0.256 C ATOM 50 N LIG 1 12.430 0.234 0.019 0.00 0.00 -0.222 N ATOM 51 C LIG 1 12.902 0.891 -1.073 0.00 0.00 +0.255 C ATOM 52 O LIG 1 14.033 0.917 -1.518 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.373 -0.176 0.966 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 11.770 1.592 -1.664 0.00 0.00 +0.051 A ATOM 55 C LIG 1 11.776 2.416 -2.775 0.00 0.00 +0.014 A ATOM 56 C LIG 1 10.562 2.976 -3.148 0.00 0.00 +0.003 A ATOM 57 C LIG 1 9.398 2.695 -2.407 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 13.218 -0.647 0.872 0.00 0.00 +0.171 C ATOM 59 C LIG 1 14.421 0.110 1.432 0.00 0.00 +0.240 C ATOM 60 O LIG 1 14.308 1.152 2.076 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 15.664 -0.398 1.142 0.00 0.00 -0.255 N ATOM 62 H LIG 1 16.444 0.127 1.513 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 15.992 -1.282 0.146 0.00 0.00 +0.219 C ATOM 64 O LIG 1 17.166 -1.487 -0.150 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 14.852 -1.941 -0.593 0.00 0.00 +0.098 C ATOM 66 C LIG 1 13.583 -1.991 0.242 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 45 47 ENDBRANCH 39 43 ENDBRANCH 4 35 TORSDOF 7