REMARK Name = BDB033377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.053 1.365 -0.363 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.585 0.373 0.531 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.142 -0.159 0.684 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.202 -1.328 -0.250 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.686 -1.681 -0.113 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.011 -1.982 1.284 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.744 -0.852 2.170 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.259 -0.482 2.124 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.275 1.240 0.168 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.017 2.743 -0.872 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -1.641 2.586 -0.748 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -0.803 3.611 -1.032 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.355 4.780 -1.393 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -2.664 5.036 -1.505 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -3.472 3.997 -1.228 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.924 1.763 -0.595 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.214 -0.107 -1.255 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.294 0.897 -1.603 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.826 0.952 -2.923 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.271 0.017 -3.864 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.175 -0.973 -3.490 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.596 -1.860 -4.400 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.649 -1.052 -2.189 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.031 0.150 0.402 0.00 0.00 -0.293 N ATOM 25 C LIG 1 -5.708 -0.227 0.129 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.923 -0.680 0.959 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.817 1.043 -0.482 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.643 2.506 -0.064 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.299 0.678 -0.570 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 30 ATOM 30 C LIG 1 -7.528 -0.140 1.759 0.00 0.00 +0.136 C BRANCH 30 31 ATOM 31 C LIG 1 -8.320 -1.454 1.853 0.00 0.00 +0.178 C BRANCH 31 33 ATOM 32 C LIG 1 -8.203 -3.800 1.625 0.00 0.00 +0.194 C ATOM 33 O LIG 1 -7.498 -2.572 1.515 0.00 0.00 -0.381 OA ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.321 -2.629 1.458 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.656 -1.929 1.080 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.676 -1.579 -0.311 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.288 -0.320 -0.624 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.625 -0.129 0.107 0.00 0.00 +0.102 C ATOM 39 C LIG 1 6.456 -0.268 1.627 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.070 -0.787 2.010 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.574 -1.169 -0.350 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 7.208 -2.119 -0.442 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.674 -0.783 -1.559 0.00 0.00 +0.059 S ATOM 44 O LIG 1 8.066 0.205 -2.423 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 9.184 -2.037 -2.070 0.00 0.00 -0.153 OA BRANCH 43 46 ATOM 46 C LIG 1 9.973 -0.015 -0.626 0.00 0.00 +0.105 A ATOM 47 C LIG 1 10.203 1.359 -0.748 0.00 0.00 +0.028 A ATOM 48 C LIG 1 11.231 1.948 -0.012 0.00 0.00 +0.002 A ATOM 49 C LIG 1 12.025 1.167 0.832 0.00 0.00 +0.000 A ATOM 50 C LIG 1 11.797 -0.207 0.943 0.00 0.00 +0.002 A ATOM 51 C LIG 1 10.770 -0.804 0.211 0.00 0.00 +0.028 A ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 13