REMARK Name = BDB038107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.058 -0.128 2.311 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.258 -0.485 2.857 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.782 -1.789 2.208 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.878 -1.661 0.735 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 0.456 -1.301 0.189 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.047 -0.024 0.845 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.395 -1.379 2.774 0.00 0.00 +0.131 A ATOM 8 C LIG 1 4.295 -2.070 3.975 0.00 0.00 +0.008 A ATOM 9 C LIG 1 5.444 -2.751 4.640 0.00 0.00 +0.049 C ATOM 10 C LIG 1 3.046 -2.080 4.547 0.00 0.00 +0.121 A ATOM 11 N LIG 1 1.975 -1.474 4.012 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 2.140 -0.819 2.855 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.328 -0.766 2.230 0.00 0.00 -0.199 NA BRANCH 7 14 ATOM 14 N LIG 1 5.672 -1.282 2.163 0.00 0.00 -0.299 N ATOM 15 H LIG 1 6.132 -2.184 2.180 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.951 0.556 -1.786 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.178 1.693 -2.416 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.724 2.367 -3.293 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.881 1.929 -1.967 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.124 3.012 -2.579 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.283 1.146 -0.937 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.001 0.079 -0.391 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.429 -0.723 0.610 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.136 -0.484 1.098 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.455 0.621 0.588 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.005 1.410 -0.434 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.363 -0.196 -0.843 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.244 0.392 -2.254 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.059 -0.603 -1.645 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.996 0.534 -3.784 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.685 0.303 -3.236 0.00 0.00 -0.316 N ATOM 32 H LIG 1 12.929 0.956 -3.438 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.483 -0.580 -2.198 0.00 0.00 +0.250 C ATOM 34 O LIG 1 14.365 -1.302 -1.736 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.489 -2.802 0.023 0.00 0.00 +0.057 C ATOM 36 C LIG 1 -1.188 -4.182 0.624 0.00 0.00 +0.024 C BRANCH 35 37 ATOM 37 C LIG 1 -3.020 -2.606 -0.227 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -3.886 -2.541 1.043 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -5.367 -2.385 0.695 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -5.544 -1.170 -0.109 0.00 0.00 -0.330 N ATOM 41 C LIG 1 -4.788 -1.169 -1.372 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -3.295 -1.354 -1.088 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 -6.813 -0.581 -0.167 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -6.915 0.782 -0.503 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -8.164 1.375 -0.502 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -8.555 2.756 -0.772 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -9.915 2.820 -0.620 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.427 1.614 -0.233 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.571 1.331 0.066 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -7.780 3.641 -1.078 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.308 0.676 -0.180 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -9.265 -0.659 0.154 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -8.006 -1.280 0.157 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -10.664 4.068 -0.710 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -11.083 4.499 0.698 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -10.324 4.461 1.666 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -12.371 4.944 0.844 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -12.610 5.227 1.785 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -13.444 4.441 0.159 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -14.578 4.521 0.625 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.162 3.718 -1.136 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -11.806 4.073 -1.725 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 4 35 TORSDOF 10