REMARK Name = BDB020368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.383 -1.247 1.164 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.404 -1.043 -0.298 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -1.967 -1.050 -0.855 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -1.047 -0.112 -0.164 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -1.127 1.231 -0.545 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -2.213 1.756 -0.803 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -1.075 -0.328 1.289 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -2.503 -0.311 1.881 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -6.949 -1.785 4.161 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -5.964 -2.482 3.236 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -6.495 -2.650 1.818 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -5.331 -2.459 1.019 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -4.474 -1.761 1.814 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -4.749 -1.658 3.075 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -7.125 -3.995 1.547 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.343 -5.154 1.418 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -6.943 -6.392 1.190 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.329 -6.489 1.084 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.118 -5.347 1.209 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.520 -4.108 1.442 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -1.932 -0.921 -2.394 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -2.724 0.078 -2.914 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -2.954 0.848 -2.288 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.183 -1.603 -3.091 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.740 0.382 -4.325 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -4.011 1.117 -4.613 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -5.342 0.292 -5.311 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -6.319 1.694 -5.267 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -5.649 2.775 -4.738 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -4.313 2.444 -4.367 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 0.223 1.947 -0.837 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 1.403 1.349 -0.181 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 1.158 1.038 0.753 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 2.027 0.254 -0.937 0.00 0.00 +0.054 C ATOM 35 C LIG 1 2.925 0.812 -2.052 0.00 0.00 +0.019 C ATOM 36 C LIG 1 3.697 -0.299 -2.765 0.00 0.00 +0.010 C ATOM 37 C LIG 1 4.561 -1.125 -1.797 0.00 0.00 -0.015 C ATOM 38 C LIG 1 5.746 -0.309 -1.251 0.00 0.00 +0.091 C ATOM 39 N LIG 1 6.705 -1.351 -0.887 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 6.724 -2.261 -2.035 0.00 0.00 +0.085 C ATOM 41 C LIG 1 5.272 -2.296 -2.515 0.00 0.00 +0.023 C ATOM 42 C LIG 1 3.662 -1.680 -0.663 0.00 0.00 +0.010 C ATOM 43 C LIG 1 2.848 -0.596 0.046 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 8.025 -0.797 -0.565 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 8.988 -1.833 -0.025 0.00 0.00 -0.033 A ATOM 46 C LIG 1 8.654 -2.590 1.108 0.00 0.00 +0.005 A ATOM 47 C LIG 1 9.545 -3.535 1.619 0.00 0.00 +0.000 A ATOM 48 C LIG 1 10.781 -3.731 1.008 0.00 0.00 +0.000 A ATOM 49 C LIG 1 11.126 -2.983 -0.117 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.235 -2.038 -0.632 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 51 ATOM 51 C LIG 1 0.134 3.445 -0.495 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 0.015 3.753 1.002 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 -0.077 5.267 1.234 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 -0.159 5.601 2.729 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N LIG 1 -0.388 7.034 2.981 0.00 0.00 -0.308 NA ATOM 56 C LIG 1 0.768 7.855 2.611 0.00 0.00 +0.104 C ATOM 57 C LIG 1 -0.713 7.250 4.393 0.00 0.00 +0.104 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 5 31 TORSDOF 15