REMARK Name = BDB023738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.090 -0.721 -0.856 0.00 0.00 +0.134 C ATOM 2 C LIG 1 0.726 -2.234 -0.761 0.00 0.00 +0.265 C ATOM 3 O LIG 1 1.026 -3.092 -1.579 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 -0.052 -2.452 0.371 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 -0.122 -1.310 1.002 0.00 0.00 +0.109 C ATOM 6 N LIG 1 0.587 -0.269 0.444 0.00 0.00 -0.316 N ATOM 7 H LIG 1 0.133 0.646 0.496 0.00 0.00 +0.148 HD ATOM 8 C LIG 1 0.233 -0.102 -1.966 0.00 0.00 +0.047 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.005 -1.076 2.225 0.00 0.00 +0.139 C ATOM 10 N LIG 1 -2.334 -0.703 1.736 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -2.585 0.559 1.234 0.00 0.00 +0.227 C ATOM 12 O LIG 1 -1.653 1.352 1.057 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -3.298 -1.759 2.015 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.465 -2.967 2.450 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -1.229 -2.322 3.072 0.00 0.00 +0.062 C BRANCH 14 16 ATOM 16 O LIG 1 -3.136 -3.762 3.414 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -3.781 -4.317 2.941 0.00 0.00 +0.210 HD ENDBRANCH 14 16 BRANCH 11 18 ATOM 18 C LIG 1 -4.031 0.888 0.827 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 -4.371 2.307 1.157 0.00 0.00 +0.153 A ATOM 20 O LIG 1 -5.627 2.504 1.662 0.00 0.00 -0.355 OA ATOM 21 N LIG 1 -5.818 3.853 1.918 0.00 0.00 -0.040 NA ATOM 22 C LIG 1 -4.675 4.427 1.565 0.00 0.00 +0.252 A ATOM 23 C LIG 1 -3.727 3.523 1.078 0.00 0.00 +0.115 A BRANCH 22 24 ATOM 24 O LIG 1 -4.576 5.752 1.714 0.00 0.00 -0.490 OA ATOM 25 H LIG 1 -3.694 6.046 1.442 0.00 0.00 +0.294 HD ENDBRANCH 22 24 ENDBRANCH 18 19 BRANCH 18 26 ATOM 26 C LIG 1 -4.278 0.500 -0.653 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.595 1.423 -1.668 0.00 0.00 +0.008 C ATOM 28 C LIG 1 -5.776 0.410 -0.965 0.00 0.00 +0.008 C ENDBRANCH 18 26 ENDBRANCH 11 18 ENDBRANCH 5 9 BRANCH 1 32 ATOM 29 C LIG 1 5.405 -0.064 -1.025 0.00 0.00 -0.010 A ATOM 30 C LIG 1 4.824 -0.760 0.038 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.440 -0.963 0.082 0.00 0.00 +0.007 A ATOM 32 C LIG 1 2.594 -0.478 -0.935 0.00 0.00 -0.016 A ATOM 33 C LIG 1 3.192 0.218 -1.998 0.00 0.00 +0.007 A ATOM 34 C LIG 1 4.578 0.421 -2.042 0.00 0.00 +0.009 A BRANCH 29 37 ATOM 35 C LIG 1 7.506 -1.084 -3.255 0.00 0.00 +0.067 C ATOM 36 C LIG 1 7.775 -0.270 -2.040 0.00 0.00 +0.053 A ATOM 37 C LIG 1 6.851 0.143 -1.089 0.00 0.00 +0.042 A ATOM 38 S LIG 1 7.650 1.046 0.137 0.00 0.00 -0.075 S ATOM 39 C LIG 1 9.133 0.825 -0.686 0.00 0.00 +0.156 A ATOM 40 N LIG 1 9.082 0.132 -1.800 0.00 0.00 -0.252 NA ENDBRANCH 29 37 ENDBRANCH 1 32 TORSDOF 8