REMARK Name = BDB044813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.501 -1.461 -3.837 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.247 -1.396 -3.016 0.00 0.00 -0.038 A ATOM 3 C LIG 1 -0.276 -1.482 -1.617 0.00 0.00 +0.041 A ATOM 4 C LIG 1 0.898 -1.435 -0.851 0.00 0.00 +0.036 A ATOM 5 C LIG 1 2.134 -1.308 -1.480 0.00 0.00 +0.034 A ATOM 6 C LIG 1 2.175 -1.224 -2.878 0.00 0.00 +0.023 A ATOM 7 C LIG 1 0.999 -1.263 -3.638 0.00 0.00 +0.006 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.549 -1.644 -0.890 0.00 0.00 +0.245 C ATOM 9 N LIG 1 -2.095 -0.470 -0.435 0.00 0.00 -0.306 N ATOM 10 H LIG 1 -1.696 0.399 -0.761 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.038 -2.755 -0.736 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.361 -0.422 0.293 0.00 0.00 +0.104 C BRANCH 12 13 ATOM 13 C LIG 1 -3.340 0.702 1.361 0.00 0.00 +0.028 C BRANCH 13 14 ATOM 14 C LIG 1 -3.688 2.154 0.963 0.00 0.00 -0.009 C ATOM 15 C LIG 1 -2.690 2.807 0.002 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -3.135 4.211 -0.425 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -4.014 4.920 0.603 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -3.648 4.513 2.020 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.814 3.010 2.247 0.00 0.00 +0.003 C ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -4.617 -0.402 -0.630 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 O LIG 1 -4.536 0.698 -1.547 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -5.414 0.812 -1.946 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 -4.850 -1.713 -1.417 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -4.780 -2.857 -0.570 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -3.825 -3.092 -0.514 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -6.156 -1.778 -2.237 0.00 0.00 +0.037 C BRANCH 26 27 ATOM 27 C LIG 1 -7.532 -1.636 -1.544 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -7.965 -0.182 -1.350 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -7.669 -2.421 -0.242 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 30 ATOM 30 N LIG 1 3.368 -1.284 -0.797 0.00 0.00 -0.284 N ATOM 31 H LIG 1 4.194 -1.255 -1.385 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 3.566 -1.267 0.576 0.00 0.00 +0.236 C ATOM 33 O LIG 1 2.690 -1.205 1.436 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 5.047 -1.343 0.969 0.00 0.00 +0.168 C BRANCH 34 35 ATOM 35 N LIG 1 5.193 -0.779 2.324 0.00 0.00 -0.168 NA ATOM 36 H LIG 1 4.404 -0.952 2.950 0.00 0.00 +0.150 HD BRANCH 35 37 ATOM 37 S LIG 1 5.926 0.683 2.563 0.00 0.00 +0.098 S ATOM 38 O LIG 1 7.040 0.792 1.655 0.00 0.00 -0.141 OA ATOM 39 O LIG 1 6.092 0.814 3.990 0.00 0.00 -0.141 OA BRANCH 37 40 ATOM 40 N LIG 1 4.753 1.756 2.094 0.00 0.00 -0.162 NA ATOM 41 C LIG 1 4.574 2.123 0.674 0.00 0.00 +0.138 C ATOM 42 C LIG 1 3.975 3.534 0.598 0.00 0.00 +0.177 C ATOM 43 O LIG 1 2.731 3.606 1.313 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 2.932 3.290 2.702 0.00 0.00 +0.177 C ATOM 45 C LIG 1 3.501 1.876 2.878 0.00 0.00 +0.138 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 5.465 -2.826 0.972 0.00 0.00 +0.065 C BRANCH 46 47 ATOM 47 C LIG 1 6.922 -3.030 0.629 0.00 0.00 -0.045 A ATOM 48 C LIG 1 7.291 -3.587 -0.604 0.00 0.00 +0.004 A ATOM 49 C LIG 1 8.637 -3.771 -0.923 0.00 0.00 +0.000 A ATOM 50 C LIG 1 9.628 -3.397 -0.017 0.00 0.00 +0.000 A ATOM 51 C LIG 1 9.271 -2.845 1.212 0.00 0.00 +0.000 A ATOM 52 C LIG 1 7.926 -2.665 1.536 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 32 34 ENDBRANCH 5 30 TORSDOF 17