REMARK Name = BDB020369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.332 -1.139 0.591 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -4.442 -0.780 -0.829 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -3.061 -0.485 -1.471 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -2.139 0.328 -0.611 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.868 0.577 -1.179 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.654 0.305 -2.363 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -2.211 0.047 0.833 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -3.627 -0.137 1.383 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -7.332 -3.037 3.625 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -6.287 -3.322 2.557 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -6.881 -3.443 1.157 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -5.928 -2.772 0.341 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -5.187 -2.018 1.194 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -5.344 -2.193 2.466 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -7.079 -4.868 0.690 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.002 -5.640 0.230 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -6.199 -6.949 -0.208 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.477 -7.505 -0.192 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.554 -6.756 0.277 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.355 -5.447 0.718 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -3.430 0.176 -2.820 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -3.399 1.556 -2.816 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -2.822 1.996 -2.113 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -3.886 -0.479 -3.754 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.706 2.319 -4.003 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -5.141 2.754 -3.938 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -6.250 2.239 -5.141 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -7.532 3.117 -4.429 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -7.137 3.783 -3.290 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -5.752 3.577 -3.009 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 0.195 1.305 -0.291 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 1.522 1.306 -0.938 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 2.149 1.984 -0.516 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 2.178 -0.006 -1.021 0.00 0.00 +0.054 C ATOM 35 C LIG 1 3.192 0.042 -2.180 0.00 0.00 +0.019 C ATOM 36 C LIG 1 4.596 0.381 -1.689 0.00 0.00 +0.010 C ATOM 37 C LIG 1 5.145 -0.726 -0.762 0.00 0.00 -0.015 C ATOM 38 C LIG 1 6.321 -0.195 0.074 0.00 0.00 +0.091 C ATOM 39 N LIG 1 7.170 -1.361 0.399 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 6.830 -2.433 -0.550 0.00 0.00 +0.085 C ATOM 41 C LIG 1 5.862 -1.827 -1.556 0.00 0.00 +0.023 C ATOM 42 C LIG 1 4.019 -1.341 0.119 0.00 0.00 +0.010 C ATOM 43 C LIG 1 2.853 -0.369 0.319 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 8.596 -0.982 0.349 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 9.550 -2.080 0.773 0.00 0.00 -0.033 A ATOM 46 C LIG 1 9.497 -2.624 2.065 0.00 0.00 +0.005 A ATOM 47 C LIG 1 10.405 -3.613 2.454 0.00 0.00 +0.000 A ATOM 48 C LIG 1 11.370 -4.072 1.555 0.00 0.00 +0.000 A ATOM 49 C LIG 1 11.428 -3.543 0.267 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.526 -2.551 -0.121 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 -0.271 2.765 -0.103 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 0.486 3.512 1.001 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 0.051 4.980 1.058 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 0.802 5.741 2.159 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N LIG 1 0.393 7.153 2.252 0.00 0.00 -0.308 NA ATOM 56 C LIG 1 0.873 7.940 1.111 0.00 0.00 +0.104 C ATOM 57 C LIG 1 0.915 7.740 3.494 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