REMARK Name = BDB022951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.976 -3.374 -2.473 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -0.573 -1.918 -2.743 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -0.742 -1.075 -1.546 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -2.009 -0.537 -1.308 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -2.944 -0.747 -2.085 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 0.250 -1.247 -0.471 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.616 -1.720 -0.907 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.889 -1.980 -2.236 0.00 0.00 -0.005 A ATOM 9 C LIG 1 3.178 -2.368 -2.509 0.00 0.00 +0.120 A ATOM 10 N LIG 1 4.120 -2.531 -1.565 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.760 -2.301 -0.296 0.00 0.00 +0.216 A ATOM 12 N LIG 1 2.539 -1.889 0.067 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 0.855 -1.797 -3.299 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -2.187 0.383 -0.090 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -3.686 0.539 0.279 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -4.414 1.573 -0.623 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -3.678 2.834 -0.827 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -4.428 3.717 -1.722 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -2.334 2.589 -1.353 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -1.520 1.737 -0.381 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -3.857 0.766 1.790 0.00 0.00 -0.034 A ATOM 22 C LIG 1 -4.040 -0.322 2.684 0.00 0.00 +0.021 A ATOM 23 C LIG 1 -4.177 -0.068 4.064 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -4.139 1.232 4.566 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.957 2.297 3.698 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.810 2.067 2.329 0.00 0.00 +0.004 A BRANCH 22 27 ATOM 27 C LIG 1 -4.115 -1.758 2.213 0.00 0.00 +0.372 C ATOM 28 F LIG 1 -4.153 -2.666 3.231 0.00 0.00 -0.204 F ATOM 29 F LIG 1 -5.224 -2.008 1.461 0.00 0.00 -0.204 F ENDBRANCH 22 27 ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 30 ATOM 30 N LIG 1 4.658 -2.514 0.734 0.00 0.00 -0.308 N ATOM 31 H LIG 1 4.271 -2.059 1.553 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 6.022 -2.079 0.450 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 C LIG 1 6.292 -0.600 0.545 0.00 0.00 +0.080 A ATOM 34 N LIG 1 6.899 -0.077 1.623 0.00 0.00 -0.175 NA ATOM 35 N LIG 1 6.952 1.241 1.364 0.00 0.00 -0.274 N ATOM 36 C LIG 1 7.528 2.131 2.343 0.00 0.00 +0.172 C ATOM 37 C LIG 1 6.396 1.581 0.168 0.00 0.00 +0.108 A ATOM 38 C LIG 1 5.952 0.406 -0.393 0.00 0.00 +0.046 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 11 30 TORSDOF 6