REMARK Name = BDB060160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.937 -0.041 0.295 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -1.048 -1.164 0.125 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.389 -2.506 0.218 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.394 -3.470 0.034 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.929 -3.091 -0.228 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.281 -1.739 -0.292 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.277 -0.794 -0.138 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.388 0.686 -0.102 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -1.087 1.067 -0.236 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.394 0.038 1.740 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -4.015 3.527 1.949 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.716 2.225 1.536 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -2.722 1.463 2.179 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -2.028 2.041 3.252 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.323 3.341 3.666 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.313 4.082 3.017 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -5.415 5.428 1.666 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -5.000 4.140 1.225 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -3.659 -0.851 1.937 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.399 -1.028 0.747 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.942 -0.671 -0.096 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -3.998 -1.319 3.015 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -5.658 -2.080 0.581 0.00 0.00 +0.074 S ATOM 24 O LIG 1 -6.782 -1.622 1.365 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -5.143 -3.429 0.669 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.071 -1.802 -1.133 0.00 0.00 +0.109 A ATOM 27 C LIG 1 -7.023 -0.829 -1.460 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -7.345 -0.610 -2.800 0.00 0.00 +0.040 A ATOM 29 C LIG 1 -6.721 -1.366 -3.789 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -7.027 -1.149 -5.075 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -5.782 -2.344 -3.466 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -5.454 -2.570 -2.129 0.00 0.00 +0.031 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 33 ATOM 33 N LIG 1 2.625 -1.304 -0.603 0.00 0.00 -0.192 N BRANCH 33 34 ATOM 34 S LIG 1 3.784 -1.808 0.574 0.00 0.00 +0.076 S ATOM 35 O LIG 1 4.085 -3.199 0.301 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 3.298 -1.436 1.888 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 5.241 -0.791 0.234 0.00 0.00 +0.115 A ATOM 38 C LIG 1 6.407 -1.345 -0.353 0.00 0.00 -0.023 A ATOM 39 C LIG 1 6.565 -2.788 -0.751 0.00 0.00 +0.046 C ATOM 40 C LIG 1 7.518 -0.508 -0.583 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.502 0.845 -0.243 0.00 0.00 -0.050 A ATOM 42 C LIG 1 8.713 1.703 -0.461 0.00 0.00 +0.044 C ATOM 43 C LIG 1 6.363 1.373 0.362 0.00 0.00 +0.008 A ATOM 44 C LIG 1 5.223 0.581 0.600 0.00 0.00 -0.023 A ATOM 45 C LIG 1 4.055 1.258 1.266 0.00 0.00 +0.046 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 3.003 -1.570 -2.025 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 3.947 -0.557 -2.616 0.00 0.00 +0.324 C ATOM 48 O LIG 1 4.846 -0.800 -3.407 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 3.694 0.716 -2.251 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 4.415 1.230 -2.674 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 6 33 TORSDOF 12