REMARK Name = BDB003322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.960 1.382 -1.720 0.00 0.00 -0.284 N ATOM 2 C LIG 1 -0.851 0.674 -1.190 0.00 0.00 +0.039 A ATOM 3 C LIG 1 0.061 -0.020 -2.002 0.00 0.00 -0.025 A ATOM 4 C LIG 1 1.170 -0.663 -1.426 0.00 0.00 +0.014 A ATOM 5 C LIG 1 1.380 -0.651 -0.038 0.00 0.00 -0.006 A ATOM 6 C LIG 1 0.472 0.028 0.790 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -0.129 -0.093 -3.494 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -1.565 0.228 -3.879 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.634 0.672 0.200 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -1.987 1.517 -3.188 0.00 0.00 +0.113 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.947 -0.130 -0.368 0.00 0.00 +0.128 A ATOM 12 N LIG 1 -3.677 0.012 -0.822 0.00 0.00 -0.226 NA ATOM 13 C LIG 1 -3.275 1.252 -1.188 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -4.118 2.392 -1.078 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -5.437 2.193 -0.606 0.00 0.00 -0.012 A ATOM 16 C LIG 1 -6.315 3.284 -0.492 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -5.901 4.573 -0.825 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.602 4.791 -1.268 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.721 3.715 -1.390 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -5.853 0.910 -0.252 0.00 0.00 +0.041 A BRANCH 11 24 ATOM 21 C LIG 1 -4.499 -3.846 0.206 0.00 0.00 +0.128 C ATOM 22 N LIG 1 -4.336 -2.448 -0.090 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -3.433 -2.087 -0.394 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -5.353 -1.523 0.009 0.00 0.00 +0.262 C ATOM 25 O LIG 1 -6.495 -1.782 0.366 0.00 0.00 -0.269 OA ENDBRANCH 11 24 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 2.539 -1.338 0.495 0.00 0.00 +0.020 A ATOM 27 C LIG 1 3.842 -1.035 0.162 0.00 0.00 +0.116 A ATOM 28 N LIG 1 4.629 -1.872 0.903 0.00 0.00 -0.270 N ATOM 29 N LIG 1 3.920 -2.732 1.661 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 2.649 -2.405 1.413 0.00 0.00 +0.142 A BRANCH 28 31 ATOM 31 C LIG 1 6.075 -1.959 0.882 0.00 0.00 +0.158 C BRANCH 31 32 ATOM 32 C LIG 1 6.819 -0.654 1.220 0.00 0.00 +0.107 C BRANCH 32 33 ATOM 33 N LIG 1 6.855 -0.162 2.609 0.00 0.00 -0.307 NA ATOM 34 C LIG 1 5.570 0.351 3.077 0.00 0.00 +0.104 C ATOM 35 C LIG 1 7.394 -1.142 3.550 0.00 0.00 +0.104 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 26 BRANCH 6 36 ATOM 36 C LIG 1 0.640 0.089 2.287 0.00 0.00 +0.372 C ATOM 37 F LIG 1 0.293 -1.080 2.896 0.00 0.00 -0.204 F ATOM 38 F LIG 1 -0.130 1.049 2.879 0.00 0.00 -0.204 F ENDBRANCH 6 36 TORSDOF 7