REMARK Name = BDB041241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.487 -0.166 1.066 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.006 -0.741 1.747 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.336 -0.411 2.598 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.875 -0.309 1.281 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.715 -0.259 0.228 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -4.023 -0.344 0.502 0.00 0.00 +0.180 A ATOM 7 N LIG 1 -4.574 -0.478 1.716 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.705 -0.499 2.745 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.936 -0.351 -0.621 0.00 0.00 +0.109 A ATOM 10 N LIG 1 -5.096 0.674 -1.527 0.00 0.00 -0.258 N ATOM 11 N LIG 1 -6.009 0.386 -2.488 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 -6.465 -0.818 -2.155 0.00 0.00 +0.138 A ATOM 13 C LIG 1 -5.848 -1.330 -0.999 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -6.112 -2.632 -0.342 0.00 0.00 +0.048 C BRANCH 10 15 ATOM 15 C LIG 1 -4.488 2.002 -1.579 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -4.457 2.743 -0.242 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -3.122 1.984 -2.261 0.00 0.00 +0.032 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.895 -0.424 4.933 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.405 -0.451 3.598 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.051 -0.429 -0.296 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.462 -0.421 -0.338 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.170 0.768 -0.112 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.568 0.781 -0.134 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.285 -0.393 -0.393 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.578 -1.585 -0.594 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.180 -1.600 -0.571 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.749 -0.415 -0.419 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.556 0.438 -1.142 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.132 1.466 -2.063 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.861 0.104 -0.898 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.821 -0.986 -0.049 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.496 -1.300 0.218 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 8.964 -1.769 0.528 0.00 0.00 +0.436 C ATOM 34 F LIG 1 8.934 -3.078 0.160 0.00 0.00 -0.164 F ATOM 35 F LIG 1 10.169 -1.283 0.115 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.984 -1.736 1.886 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8