REMARK Name = BDB053603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.298 0.590 -0.370 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.110 -0.042 -0.710 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.874 -0.555 0.522 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.283 -0.835 0.217 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.204 -0.736 1.260 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.825 -0.531 2.414 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.593 -1.290 -1.139 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.401 -1.969 -1.799 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.180 -1.049 -1.874 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.689 -0.921 0.927 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.610 -0.806 2.167 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.440 0.454 1.953 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.596 0.513 0.431 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.202 0.138 -0.066 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 7.001 1.838 -0.038 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 7.036 1.844 -1.058 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 7.952 2.035 0.278 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 5.728 1.599 2.415 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 5.941 2.307 1.772 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.055 -0.021 0.840 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -2.574 -1.342 0.923 0.00 0.00 -0.012 A ATOM 22 C LIG 1 -3.232 -1.752 2.114 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -3.400 -0.907 3.204 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -2.921 0.385 3.130 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.270 0.816 1.972 0.00 0.00 +0.007 A BRANCH 21 26 ATOM 26 C LIG 1 -2.523 -2.370 -0.127 0.00 0.00 -0.018 A ATOM 27 C LIG 1 -3.485 -2.408 -1.148 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -3.489 -3.436 -2.094 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -2.550 -4.462 -2.015 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.614 -4.466 -0.983 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -1.608 -3.434 -0.041 0.00 0.00 +0.008 A ENDBRANCH 21 26 ENDBRANCH 1 20 BRANCH 1 32 ATOM 32 O LIG 1 -0.952 1.968 -0.044 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -0.229 1.954 0.607 0.00 0.00 +0.211 HD ENDBRANCH 1 32 BRANCH 1 34 ATOM 34 C LIG 1 -2.190 0.747 -1.635 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 -3.581 1.386 -1.453 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 -3.571 2.875 -1.109 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -4.985 3.456 -1.119 0.00 0.00 +0.159 C BRANCH 37 39 ATOM 38 C LIG 1 -4.724 5.279 0.390 0.00 0.00 +0.193 C ATOM 39 O LIG 1 -4.984 4.873 -0.947 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 12