REMARK Name = BDB062801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.204 -0.957 3.570 0.00 0.00 -0.194 N ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -3.743 -1.896 -0.264 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -4.628 -1.367 0.713 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -4.128 -1.073 2.008 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -5.016 -0.530 2.966 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -6.355 -0.282 2.668 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -6.844 -0.574 1.405 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.767 -1.342 2.298 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -1.938 -1.936 1.341 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -5.993 -1.111 0.442 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -2.420 -2.200 0.065 0.00 0.00 +0.027 A BRANCH 2 12 ATOM 12 N LIG 1 -4.200 -2.059 -1.626 0.00 0.00 -0.194 N BRANCH 12 13 ATOM 13 S LIG 1 -3.659 -0.888 -2.744 0.00 0.00 +0.075 S ATOM 14 O LIG 1 -2.216 -0.776 -2.673 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -4.302 -1.178 -4.014 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 -5.477 2.942 -1.033 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -4.201 2.534 -0.640 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -3.632 1.383 -1.192 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -4.355 0.622 -2.115 0.00 0.00 +0.109 A ATOM 20 C LIG 1 -5.614 1.042 -2.545 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -6.168 2.203 -2.000 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 -5.579 4.697 0.563 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -6.153 4.032 -0.558 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -4.286 -3.452 -2.133 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 -3.094 -3.931 -2.945 0.00 0.00 +0.230 C ATOM 26 O LIG 1 -2.081 -4.405 -2.441 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -3.214 -3.815 -4.304 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -3.777 -3.049 -4.673 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -2.364 -4.003 -4.823 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 2 12 ENDBRANCH 1 8 BRANCH 1 30 ATOM 30 S LIG 1 -1.468 0.574 3.656 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -2.346 1.559 3.060 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -0.962 0.761 5.002 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -0.040 0.442 2.597 0.00 0.00 +0.109 A ATOM 34 C LIG 1 -0.105 0.934 1.292 0.00 0.00 +0.030 A ATOM 35 C LIG 1 1.014 0.842 0.460 0.00 0.00 +0.025 A ATOM 36 C LIG 1 2.208 0.277 0.928 0.00 0.00 +0.033 A ATOM 37 C LIG 1 2.269 -0.183 2.247 0.00 0.00 +0.025 A ATOM 38 C LIG 1 1.152 -0.091 3.087 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 3.288 0.228 0.023 0.00 0.00 -0.285 N ATOM 40 H LIG 1 3.120 0.622 -0.894 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 4.550 -0.309 0.237 0.00 0.00 +0.217 C ATOM 42 O LIG 1 4.933 -0.888 1.248 0.00 0.00 -0.275 OA BRANCH 41 43 ATOM 43 C LIG 1 5.447 -0.109 -0.975 0.00 0.00 +0.097 C BRANCH 43 44 ATOM 44 C LIG 1 6.877 -0.586 -0.722 0.00 0.00 +0.024 C BRANCH 44 45 ATOM 45 C LIG 1 7.779 -0.422 -1.950 0.00 0.00 +0.085 C BRANCH 45 46 ATOM 46 N LIG 1 7.847 0.958 -2.448 0.00 0.00 -0.298 NA ATOM 47 C LIG 1 8.387 0.985 -3.827 0.00 0.00 +0.112 C ATOM 48 C LIG 1 8.935 2.370 -4.199 0.00 0.00 +0.175 C ATOM 49 O LIG 1 10.058 2.753 -3.395 0.00 0.00 -0.377 OA ATOM 50 C LIG 1 10.038 2.168 -2.086 0.00 0.00 +0.175 C ATOM 51 C LIG 1 8.620 1.866 -1.571 0.00 0.00 +0.112 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 52 ATOM 52 C LIG 1 -1.673 -2.038 4.425 0.00 0.00 +0.227 C BRANCH 52 53 ATOM 53 C LIG 1 -2.256 -1.906 5.826 0.00 0.00 +0.230 C ATOM 54 O LIG 1 -3.361 -2.338 6.155 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 -1.478 -1.237 6.734 0.00 0.00 -0.328 N ATOM 56 H LIG 1 -0.975 -0.423 6.371 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 -1.961 -1.042 7.604 0.00 0.00 +0.145 HD ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 16