REMARK Name = BDB043609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.262 -1.051 -1.357 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.468 0.628 -2.936 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.845 1.258 -2.226 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.511 -0.722 -2.666 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.089 -1.544 -3.356 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.061 1.144 -4.238 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 1.442 1.011 -4.562 0.00 0.00 +0.231 C ATOM 8 O LIG 1 1.781 1.111 -5.753 0.00 0.00 -0.289 OA BRANCH 7 9 ATOM 9 C LIG 1 2.470 0.940 -3.422 0.00 0.00 +0.381 C ATOM 10 F LIG 1 3.007 2.193 -3.229 0.00 0.00 -0.187 F ATOM 11 F LIG 1 1.909 0.642 -2.202 0.00 0.00 -0.187 F BRANCH 9 12 ATOM 12 C LIG 1 3.604 -0.089 -3.714 0.00 0.00 +0.293 C ATOM 13 N LIG 1 4.474 -0.414 -2.674 0.00 0.00 -0.292 N ATOM 14 C LIG 1 5.508 -1.429 -2.889 0.00 0.00 +0.139 C ATOM 15 C LIG 1 5.818 -2.192 -1.581 0.00 0.00 +0.137 C ATOM 16 O LIG 1 6.183 -1.317 -0.485 0.00 0.00 -0.373 OA ATOM 17 C LIG 1 5.913 0.071 -0.713 0.00 0.00 +0.179 C ATOM 18 C LIG 1 4.559 0.306 -1.399 0.00 0.00 +0.136 C ATOM 19 O LIG 1 3.781 -0.604 -4.828 0.00 0.00 -0.269 OA BRANCH 15 20 ATOM 20 C LIG 1 4.673 -3.094 -1.090 0.00 0.00 +0.048 C BRANCH 20 21 ATOM 21 C LIG 1 4.101 -4.091 -2.104 0.00 0.00 +0.080 C BRANCH 21 22 ATOM 22 N LIG 1 5.099 -5.026 -2.610 0.00 0.00 -0.330 NA ATOM 23 H LIG 1 5.785 -4.551 -3.193 0.00 0.00 +0.118 HD ATOM 24 H LIG 1 4.654 -5.703 -3.226 0.00 0.00 +0.118 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 25 ATOM 25 C LIG 1 -0.501 2.624 -4.340 0.00 0.00 +0.033 C BRANCH 25 27 ATOM 26 C LIG 1 -0.782 4.720 -5.689 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -0.601 3.202 -5.766 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -1.743 2.587 -6.578 0.00 0.00 +0.007 C ENDBRANCH 25 27 ENDBRANCH 6 25 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -0.372 -0.813 -0.224 0.00 0.00 -0.303 N ATOM 30 H LIG 1 0.420 -1.435 -0.129 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -0.187 0.480 0.255 0.00 0.00 +0.233 C ATOM 32 O LIG 1 -0.698 1.459 -0.292 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 0.608 0.516 1.586 0.00 0.00 +0.167 C BRANCH 33 34 ATOM 34 N LIG 1 -0.290 -0.259 2.511 0.00 0.00 -0.168 NA ATOM 35 H LIG 1 -0.766 -0.997 1.990 0.00 0.00 +0.150 HD BRANCH 34 36 ATOM 36 S LIG 1 0.442 -0.983 3.827 0.00 0.00 +0.098 S ATOM 37 O LIG 1 1.256 -2.059 3.306 0.00 0.00 -0.141 OA ATOM 38 O LIG 1 0.966 0.022 4.719 0.00 0.00 -0.141 OA BRANCH 36 39 ATOM 39 N LIG 1 -0.959 -1.641 4.507 0.00 0.00 -0.162 NA ATOM 40 C LIG 1 -0.662 -2.626 5.600 0.00 0.00 +0.138 C ATOM 41 C LIG 1 -1.944 -2.887 6.412 0.00 0.00 +0.177 C ATOM 42 O LIG 1 -2.426 -1.718 7.096 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -2.065 -0.493 6.437 0.00 0.00 +0.177 C ATOM 44 C LIG 1 -2.007 -0.642 4.913 0.00 0.00 +0.138 C ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 0.838 1.947 2.082 0.00 0.00 +0.065 C BRANCH 45 46 ATOM 46 C LIG 1 2.075 2.577 1.488 0.00 0.00 -0.045 A ATOM 47 C LIG 1 3.330 2.382 2.091 0.00 0.00 +0.004 A ATOM 48 C LIG 1 4.474 2.986 1.565 0.00 0.00 +0.000 A ATOM 49 C LIG 1 4.373 3.789 0.430 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.135 3.970 -0.194 0.00 0.00 +0.000 A ATOM 51 C LIG 1 1.989 3.372 0.336 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 52 ATOM 52 C LIG 1 -1.786 -2.487 -1.321 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C LIG 1 -2.983 -2.721 -2.257 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C LIG 1 -4.342 -2.876 -1.549 0.00 0.00 +0.019 C BRANCH 54 55 ATOM 55 C LIG 1 -5.098 -1.567 -1.274 0.00 0.00 +0.107 C BRANCH 55 56 ATOM 56 N LIG 1 -4.541 -0.785 -0.199 0.00 0.00 -0.281 N ATOM 57 H LIG 1 -4.616 -1.118 0.751 0.00 0.00 +0.152 HD ATOM 58 C LIG 1 -4.352 0.560 -0.317 0.00 0.00 +0.401 C ATOM 59 O LIG 1 -4.350 1.183 -1.368 0.00 0.00 -0.226 OA BRANCH 58 60 ATOM 60 O LIG 1 -4.148 1.095 0.907 0.00 0.00 -0.446 OA BRANCH 60 61 ATOM 61 C LIG 1 -3.821 2.489 0.857 0.00 0.00 +0.269 C BRANCH 61 62 ATOM 62 C LIG 1 -3.392 2.992 2.213 0.00 0.00 -0.010 A ATOM 63 C LIG 1 -2.404 3.988 2.298 0.00 0.00 +0.007 A ATOM 64 C LIG 1 -1.980 4.457 3.542 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -2.557 3.969 4.713 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -3.576 3.019 4.640 0.00 0.00 +0.000 A ATOM 67 C LIG 1 -3.989 2.533 3.395 0.00 0.00 +0.007 A ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 58 60 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 25