REMARK Name = BDB041233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.454 -0.658 -0.782 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.057 -1.530 -0.440 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.365 -1.998 -1.387 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.850 -0.797 -0.896 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.640 0.257 -0.611 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.968 0.114 -0.787 0.00 0.00 +0.165 A ATOM 7 N LIG 1 -4.553 -1.001 -1.253 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.734 -2.034 -1.539 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.804 1.274 -0.491 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -6.092 1.215 0.047 0.00 0.00 +0.058 A ATOM 11 N LIG 1 -6.818 2.346 0.276 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -6.250 3.524 -0.014 0.00 0.00 +0.221 A ATOM 13 N LIG 1 -5.024 3.697 -0.510 0.00 0.00 -0.243 NA ATOM 14 C LIG 1 -4.334 2.559 -0.734 0.00 0.00 +0.126 A BRANCH 10 15 ATOM 15 C LIG 1 -6.766 -0.093 0.429 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -7.600 -0.180 1.689 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -6.275 -0.875 1.628 0.00 0.00 +0.010 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -2.010 -4.163 -2.296 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.488 -3.015 -1.637 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.002 0.503 -0.033 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.502 0.446 0.120 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.093 0.382 1.389 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.485 0.330 1.523 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.311 0.350 0.393 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.720 0.395 -0.875 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.331 0.451 -1.011 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.769 0.293 0.505 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.550 1.144 1.259 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.102 2.282 2.026 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.858 0.770 1.111 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.850 -0.295 0.229 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.541 -0.561 -0.144 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 9.012 -1.087 -0.295 0.00 0.00 +0.436 C ATOM 34 F LIG 1 10.204 -0.522 0.046 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.036 -2.354 0.198 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.011 -1.186 -1.651 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8