REMARK Name = BDB045214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.978 -0.905 -1.569 0.00 0.00 +0.062 C ATOM 2 C LIG 1 2.439 -1.343 -1.401 0.00 0.00 +0.197 C ATOM 3 C LIG 1 3.169 -0.742 -2.610 0.00 0.00 +0.126 C ATOM 4 N LIG 1 2.221 0.161 -3.272 0.00 0.00 -0.312 NA ATOM 5 H LIG 1 2.672 1.031 -3.551 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 1.152 0.420 -2.306 0.00 0.00 +0.089 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.166 -1.935 -2.380 0.00 0.00 +0.116 C BRANCH 7 9 ATOM 8 C LIG 1 -2.121 -1.115 -2.727 0.00 0.00 +0.247 C ATOM 9 N LIG 1 -1.259 -1.938 -1.989 0.00 0.00 -0.295 N ATOM 10 O LIG 1 -1.780 -0.451 -3.702 0.00 0.00 -0.270 OA BRANCH 8 15 ATOM 11 C LIG 1 -5.170 -0.268 -0.679 0.00 0.00 +0.163 A ATOM 12 C LIG 1 -6.178 -0.678 -1.570 0.00 0.00 +0.162 A ATOM 13 C LIG 1 -5.869 -1.255 -2.805 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -4.538 -1.399 -3.185 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -3.530 -0.993 -2.307 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -3.837 -0.414 -1.066 0.00 0.00 +0.062 A BRANCH 12 17 ATOM 17 O LIG 1 -7.508 -0.586 -1.235 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -7.981 0.740 -1.471 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 -5.588 0.249 0.517 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.587 0.642 1.457 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 -5.279 1.165 2.714 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 -6.050 2.455 2.455 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 -5.785 4.715 1.844 0.00 0.00 +0.193 C ATOM 24 O LIG 1 -5.122 3.490 2.129 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 8 15 BRANCH 9 25 ATOM 25 C LIG 1 -1.751 -3.034 -1.118 0.00 0.00 +0.070 C ATOM 26 C LIG 1 -1.929 -4.326 -1.922 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -0.881 -3.273 0.116 0.00 0.00 +0.028 C ENDBRANCH 9 25 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 28 ATOM 28 O LIG 1 2.991 -0.727 -0.216 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 2.829 -1.406 0.949 0.00 0.00 +0.403 C ATOM 30 N LIG 1 3.401 -0.752 2.025 0.00 0.00 -0.266 N ATOM 31 C LIG 1 3.374 -1.368 3.340 0.00 0.00 +0.136 C ATOM 32 O LIG 1 2.251 -2.482 1.027 0.00 0.00 -0.226 OA BRANCH 30 33 ATOM 33 C LIG 1 4.057 0.550 1.905 0.00 0.00 +0.146 C BRANCH 33 34 ATOM 34 C LIG 1 5.572 0.515 1.769 0.00 0.00 -0.022 A ATOM 35 C LIG 1 6.344 1.699 1.980 0.00 0.00 -0.013 A ATOM 36 C LIG 1 7.755 1.635 1.833 0.00 0.00 -0.018 A ATOM 37 C LIG 1 8.542 2.780 2.045 0.00 0.00 +0.008 A ATOM 38 C LIG 1 7.962 3.997 2.394 0.00 0.00 +0.001 A ATOM 39 C LIG 1 6.584 4.085 2.532 0.00 0.00 +0.001 A ATOM 40 C LIG 1 8.368 0.430 1.470 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.612 -0.713 1.240 0.00 0.00 +0.001 A ATOM 42 C LIG 1 5.788 2.955 2.326 0.00 0.00 +0.009 A ATOM 43 C LIG 1 6.228 -0.669 1.381 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14