REMARK Name = BDB042052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.728 1.015 1.269 0.00 0.00 -0.285 NA ATOM 2 C LIG 1 -1.001 0.694 -0.175 0.00 0.00 +0.176 C ATOM 3 C LIG 1 -2.477 0.943 -0.606 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -3.568 0.457 0.270 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -3.078 0.219 1.641 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -1.970 1.210 2.040 0.00 0.00 +0.100 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.573 -0.737 -0.587 0.00 0.00 +0.406 C ATOM 8 F LIG 1 -1.248 -1.702 0.075 0.00 0.00 -0.169 F ATOM 9 F LIG 1 0.746 -0.953 -0.369 0.00 0.00 -0.169 F ATOM 10 F LIG 1 -0.783 -0.939 -1.911 0.00 0.00 -0.169 F ENDBRANCH 2 7 BRANCH 1 11 ATOM 11 C LIG 1 0.154 2.180 1.442 0.00 0.00 +0.120 C BRANCH 11 18 ATOM 12 N LIG 1 5.736 -0.096 0.624 0.00 0.00 -0.282 N ATOM 13 C LIG 1 5.542 1.052 -0.124 0.00 0.00 +0.248 C ATOM 14 O LIG 1 6.333 1.626 -0.844 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 4.172 1.505 0.140 0.00 0.00 +0.042 A ATOM 16 C LIG 1 3.612 0.658 1.091 0.00 0.00 -0.018 A ATOM 17 C LIG 1 2.317 0.862 1.531 0.00 0.00 +0.010 A ATOM 18 C LIG 1 1.577 1.928 0.984 0.00 0.00 -0.033 A ATOM 19 C LIG 1 2.175 2.781 0.025 0.00 0.00 +0.005 A ATOM 20 C LIG 1 3.488 2.572 -0.406 0.00 0.00 +0.014 A ATOM 21 C LIG 1 4.600 -0.385 1.489 0.00 0.00 +0.144 C BRANCH 12 28 ATOM 22 O LIG 1 10.413 0.642 -1.115 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 9.389 0.200 -0.597 0.00 0.00 +0.219 C ATOM 24 N LIG 1 9.135 0.417 0.732 0.00 0.00 -0.255 N ATOM 25 H LIG 1 9.800 1.008 1.208 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 8.034 0.047 1.462 0.00 0.00 +0.240 C ATOM 27 O LIG 1 7.885 0.446 2.618 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 6.992 -0.823 0.759 0.00 0.00 +0.163 C ATOM 29 C LIG 1 7.513 -1.481 -0.516 0.00 0.00 +0.041 C ATOM 30 C LIG 1 8.363 -0.573 -1.386 0.00 0.00 +0.098 C ENDBRANCH 12 28 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 4 31 ATOM 31 C LIG 1 -4.299 -0.718 -0.289 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -5.356 -1.293 0.664 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -6.394 -0.501 1.182 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -7.349 -1.047 2.042 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.281 -2.393 2.395 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.260 -3.194 1.889 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.304 -2.650 1.029 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -4.936 -0.442 -1.659 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -5.570 0.777 -1.955 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.151 0.996 -3.205 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.112 -0.001 -4.177 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.496 -1.219 -3.899 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.914 -1.441 -2.649 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 4 31 TORSDOF 7