REMARK Name = BDB043714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.193 -0.951 -0.688 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.096 -0.585 0.081 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.147 -0.170 -0.703 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.033 -0.192 -1.722 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.142 -0.616 1.311 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.447 0.301 -0.185 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.224 -0.819 0.548 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.941 -1.824 -0.387 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.895 -2.736 0.420 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.270 -4.090 0.742 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.919 -4.865 -0.529 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.562 -3.960 -1.709 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.955 -2.644 -1.237 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.254 1.584 0.687 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.393 2.491 -0.040 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.626 1.957 -0.316 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.573 2.345 0.961 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.000 3.005 -0.233 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.172 3.300 -0.665 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.502 3.340 2.135 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -3.441 4.461 2.111 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -3.399 5.143 3.485 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.707 5.522 1.042 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.248 -1.082 0.313 0.00 0.00 -0.303 N ATOM 25 H LIG 1 0.931 -1.180 1.273 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.541 -0.683 0.057 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.915 -0.379 -1.075 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.467 -0.667 1.286 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.862 -0.522 0.787 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.976 0.321 0.220 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 6.094 -0.756 1.873 0.00 0.00 +0.098 S ATOM 32 O LIG 1 6.532 0.549 2.303 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 5.683 -1.774 2.810 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 7.254 -1.403 0.856 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.949 -2.740 0.270 0.00 0.00 +0.138 C ATOM 36 C LIG 1 8.220 -3.321 -0.360 0.00 0.00 +0.177 C ATOM 37 O LIG 1 8.761 -2.437 -1.355 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 9.089 -1.167 -0.771 0.00 0.00 +0.177 C ATOM 39 C LIG 1 7.852 -0.497 -0.161 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.058 0.412 2.308 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 2.782 1.786 1.736 0.00 0.00 -0.045 A ATOM 42 C LIG 1 1.462 2.201 1.494 0.00 0.00 +0.004 A ATOM 43 C LIG 1 1.199 3.456 0.943 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.252 4.315 0.636 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.565 3.923 0.888 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.829 2.668 1.442 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.052 -2.239 -1.515 0.00 0.00 +0.043 C BRANCH 47 48 ATOM 48 C LIG 1 0.550 -2.074 -2.956 0.00 0.00 +0.123 C BRANCH 48 49 ATOM 49 C LIG 1 -0.360 -1.182 -3.768 0.00 0.00 +0.307 C ATOM 50 O LIG 1 -1.294 -0.538 -3.304 0.00 0.00 -0.251 OA BRANCH 49 52 ATOM 51 C LIG 1 -0.790 -0.381 -5.927 0.00 0.00 +0.280 C ATOM 52 O LIG 1 0.013 -1.199 -5.075 0.00 0.00 -0.468 OA ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21