REMARK Name = BDB058377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.291 -1.934 -0.075 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.159 -2.109 -0.971 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.400 -1.152 -0.268 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.784 -0.968 -1.424 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.176 -0.609 0.951 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.057 0.465 0.497 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -3.707 0.199 -0.233 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.608 1.764 0.460 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -1.569 2.119 1.012 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.438 2.686 -0.281 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -3.063 4.000 -0.456 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -2.204 4.387 -0.085 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -3.995 4.690 -1.192 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -5.014 3.791 -1.501 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.112 4.241 -2.258 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -6.142 5.575 -2.676 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -5.111 6.456 -2.355 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -7.480 6.138 -3.603 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.013 6.028 -1.603 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -4.656 2.539 -0.924 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -2.937 -1.729 1.682 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -4.142 -2.274 0.946 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.996 -3.260 -0.040 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -5.108 -3.759 -0.740 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -6.396 -3.262 -0.440 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -7.507 -3.763 -1.137 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -7.350 -4.741 -2.120 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.082 -5.228 -2.419 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -6.537 -2.277 0.549 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -4.968 -4.740 -1.734 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -5.422 -1.788 1.233 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 0.626 -1.865 1.068 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 2.393 -0.281 1.723 0.00 0.00 -0.302 N ATOM 34 H LIG 1 2.182 -0.627 2.659 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 1.758 -0.900 0.665 0.00 0.00 +0.234 C ATOM 36 O LIG 1 2.138 -0.783 -0.498 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.733 0.266 1.516 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 C LIG 1 4.730 -0.926 1.486 0.00 0.00 +0.233 C ATOM 39 N LIG 1 5.993 -0.734 1.000 0.00 0.00 -0.313 N ATOM 40 H LIG 1 6.558 -1.576 1.016 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 4.419 -2.049 1.907 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 6.412 0.321 0.088 0.00 0.00 +0.109 C BRANCH 42 43 ATOM 43 C LIG 1 6.047 -0.008 -1.364 0.00 0.00 +0.054 C BRANCH 43 44 ATOM 44 C LIG 1 6.319 1.154 -2.284 0.00 0.00 -0.046 A ATOM 45 C LIG 1 7.630 1.481 -2.655 0.00 0.00 +0.004 A ATOM 46 C LIG 1 7.877 2.570 -3.494 0.00 0.00 +0.000 A ATOM 47 C LIG 1 6.817 3.340 -3.969 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.509 3.021 -3.608 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.260 1.935 -2.768 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 4.130 1.339 2.549 0.00 0.00 +0.043 C BRANCH 50 51 ATOM 51 C LIG 1 3.564 1.202 3.962 0.00 0.00 +0.123 C BRANCH 51 53 ATOM 52 O LIG 1 4.880 -0.558 5.001 0.00 0.00 -0.251 OA ATOM 53 C LIG 1 3.821 -0.151 4.560 0.00 0.00 +0.305 C BRANCH 53 54 ATOM 54 O LIG 1 2.728 -0.935 4.467 0.00 0.00 -0.481 OA ATOM 55 H LIG 1 2.993 -1.829 4.796 0.00 0.00 +0.295 HD ENDBRANCH 53 54 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 56 ATOM 56 C LIG 1 1.254 -3.232 1.344 0.00 0.00 +0.152 C BRANCH 56 57 ATOM 57 C LIG 1 1.446 -3.406 2.823 0.00 0.00 +0.307 C ATOM 58 O LIG 1 0.514 -3.544 3.601 0.00 0.00 -0.251 OA BRANCH 57 59 ATOM 59 O LIG 1 2.721 -3.346 3.254 0.00 0.00 -0.481 OA ATOM 60 H LIG 1 3.409 -3.120 2.571 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 32 56 ENDBRANCH 1 32 TORSDOF 19