REMARK Name = BDB003777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.588 0.849 0.357 0.00 0.00 -0.283 N ATOM 2 H LIG 1 -0.967 1.766 0.541 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.627 -0.002 -0.008 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.837 0.571 -0.056 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -3.924 -0.176 -0.389 0.00 0.00 +0.163 A ATOM 6 N LIG 1 -5.180 0.481 -0.427 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -6.250 -0.011 0.347 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -6.723 -1.317 0.169 0.00 0.00 +0.063 A ATOM 9 C LIG 1 -6.236 -2.216 -0.902 0.00 0.00 +0.261 A ATOM 10 N LIG 1 -4.875 -2.355 -1.196 0.00 0.00 -0.307 N ATOM 11 C LIG 1 -4.518 -3.480 -2.061 0.00 0.00 +0.152 C ATOM 12 O LIG 1 -7.092 -2.924 -1.443 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -7.787 -1.808 0.955 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -8.378 -1.018 1.935 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.919 0.276 2.130 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -6.873 0.771 1.344 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -5.055 1.938 -0.545 0.00 0.00 +0.151 C ATOM 18 C LIG 1 -3.810 -1.526 -0.717 0.00 0.00 +0.106 A ATOM 19 C LIG 1 -2.510 -2.006 -0.646 0.00 0.00 +0.144 A ATOM 20 N LIG 1 -1.427 -1.286 -0.295 0.00 0.00 -0.220 NA ENDBRANCH 1 3 BRANCH 1 25 ATOM 21 C LIG 1 2.932 1.698 1.136 0.00 0.00 +0.134 A ATOM 22 C LIG 1 3.569 0.469 0.975 0.00 0.00 +0.079 A ATOM 23 C LIG 1 2.825 -0.663 0.643 0.00 0.00 +0.018 A ATOM 24 C LIG 1 1.444 -0.554 0.443 0.00 0.00 +0.024 A ATOM 25 C LIG 1 0.784 0.675 0.572 0.00 0.00 +0.037 A ATOM 26 C LIG 1 1.555 1.801 0.913 0.00 0.00 +0.069 A BRANCH 22 27 ATOM 27 C LIG 1 5.022 0.331 1.175 0.00 0.00 +0.250 C ATOM 28 N LIG 1 5.834 0.321 0.051 0.00 0.00 -0.295 N ATOM 29 C LIG 1 7.272 0.103 0.216 0.00 0.00 +0.126 C ATOM 30 C LIG 1 7.891 -0.529 -1.041 0.00 0.00 +0.133 C ATOM 31 N LIG 1 7.721 0.287 -2.267 0.00 0.00 -0.188 NA ATOM 32 C LIG 1 6.500 1.119 -2.212 0.00 0.00 +0.133 C ATOM 33 C LIG 1 5.373 0.564 -1.323 0.00 0.00 +0.126 C ATOM 34 O LIG 1 5.434 0.192 2.324 0.00 0.00 -0.270 OA BRANCH 31 35 ATOM 35 O LIG 1 7.500 -0.680 -3.334 0.00 0.00 -0.312 OA ATOM 36 H LIG 1 8.255 -0.488 -3.923 0.00 0.00 +0.237 HD ENDBRANCH 31 35 ENDBRANCH 22 27 BRANCH 21 38 ATOM 37 C LIG 1 3.637 3.084 2.823 0.00 0.00 +0.277 C ATOM 38 O LIG 1 3.639 2.837 1.415 0.00 0.00 -0.494 OA ENDBRANCH 21 38 ENDBRANCH 1 25 TORSDOF 5