REMARK Name = BDB037700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.060 -2.225 0.891 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.021 -1.304 0.442 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.011 0.046 0.762 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.113 0.623 0.079 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.778 -0.323 -0.602 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.003 0.602 1.720 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.306 -0.197 1.556 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.145 -1.484 -0.338 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.046 -1.718 1.615 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.861 -2.461 2.172 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.541 2.030 0.012 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.864 2.298 0.330 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.872 1.372 0.757 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -6.197 2.091 0.728 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.935 3.489 0.219 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.967 0.889 -0.146 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.398 3.667 0.282 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.774 2.928 -0.332 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.016 4.431 1.489 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.748 5.027 2.450 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.700 -2.676 -0.968 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.131 -2.872 -2.381 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.059 -3.714 -3.247 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.762 -4.644 -2.430 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.732 -4.010 -1.594 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.236 -2.689 -1.013 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.012 0.081 0.297 0.00 0.00 -0.302 N ATOM 28 H LIG 1 1.517 -0.091 -0.570 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.342 0.445 0.268 0.00 0.00 +0.231 C ATOM 30 O LIG 1 4.004 0.629 1.285 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 3.925 0.530 -1.149 0.00 0.00 +0.209 C BRANCH 31 32 ATOM 32 N LIG 1 5.162 1.306 -1.194 0.00 0.00 -0.261 N ATOM 33 C LIG 1 6.435 0.657 -1.050 0.00 0.00 +0.050 A ATOM 34 C LIG 1 7.626 1.292 -1.453 0.00 0.00 +0.030 A ATOM 35 C LIG 1 8.857 0.625 -1.365 0.00 0.00 +0.016 A ATOM 36 C LIG 1 8.926 -0.670 -0.858 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.763 -1.304 -0.439 0.00 0.00 +0.002 A ATOM 38 S LIG 1 7.636 2.937 -2.135 0.00 0.00 -0.114 S ATOM 39 C LIG 1 6.237 3.556 -1.192 0.00 0.00 +0.170 C ATOM 40 C LIG 1 6.531 -0.649 -0.538 0.00 0.00 +0.024 A ATOM 41 C LIG 1 5.016 2.683 -1.367 0.00 0.00 +0.230 C ATOM 42 O LIG 1 3.913 3.204 -1.565 0.00 0.00 -0.274 OA ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 43 ATOM 43 C LIG 1 0.264 2.086 1.676 0.00 0.00 -0.001 C ATOM 44 C LIG 1 -0.505 3.042 2.559 0.00 0.00 +0.004 C ATOM 45 C LIG 1 0.943 2.766 2.843 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 -0.988 -4.274 1.921 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -0.140 -3.681 0.805 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8