REMARK Name = BDB019015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.667 2.549 -1.148 0.00 0.00 +0.109 A ATOM 2 C LIG 1 -1.021 2.500 0.091 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -0.818 3.686 0.805 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.253 4.906 0.269 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.873 4.949 -0.983 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -2.085 3.768 -1.695 0.00 0.00 +0.029 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.191 3.689 2.156 0.00 0.00 +0.244 C ATOM 8 N LIG 1 0.687 2.658 2.423 0.00 0.00 -0.311 N ATOM 9 H LIG 1 1.110 2.228 1.599 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -0.459 4.585 2.950 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 1.488 2.673 3.631 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 1.923 1.275 4.087 0.00 0.00 +0.020 C BRANCH 12 13 ATOM 13 C LIG 1 2.473 0.362 2.991 0.00 0.00 +0.020 C BRANCH 13 14 ATOM 14 C LIG 1 3.664 0.947 2.231 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 N LIG 1 3.775 0.384 0.905 0.00 0.00 -0.313 N ATOM 16 H LIG 1 4.466 -0.352 0.740 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 2.912 0.740 -0.109 0.00 0.00 +0.251 C ATOM 18 O LIG 1 2.009 1.566 0.048 0.00 0.00 -0.272 OA BRANCH 17 19 ATOM 19 C LIG 1 3.183 0.084 -1.465 0.00 0.00 +0.324 C BRANCH 19 20 ATOM 20 O LIG 1 3.968 -1.103 -1.325 0.00 0.00 -0.482 OA BRANCH 20 21 ATOM 21 C LIG 1 5.017 -1.160 -2.189 0.00 0.00 +0.134 A ATOM 22 C LIG 1 6.296 -1.322 -1.697 0.00 0.00 +0.091 A ATOM 23 C LIG 1 6.791 -1.387 -0.324 0.00 0.00 +0.258 C ATOM 24 N LIG 1 8.150 -1.557 -0.401 0.00 0.00 -0.222 N ATOM 25 C LIG 1 8.583 -1.516 -1.698 0.00 0.00 +0.255 C ATOM 26 O LIG 1 9.718 -1.542 -2.133 0.00 0.00 -0.270 OA ATOM 27 O LIG 1 6.100 -1.272 0.672 0.00 0.00 -0.269 OA ATOM 28 C LIG 1 7.391 -1.402 -2.536 0.00 0.00 +0.053 A ATOM 29 C LIG 1 7.267 -1.347 -3.910 0.00 0.00 +0.014 A ATOM 30 C LIG 1 5.976 -1.212 -4.432 0.00 0.00 +0.004 A ATOM 31 C LIG 1 4.855 -1.127 -3.579 0.00 0.00 +0.046 A BRANCH 24 32 ATOM 32 C LIG 1 8.997 -1.474 0.781 0.00 0.00 +0.171 C ATOM 33 C LIG 1 9.379 -0.012 1.028 0.00 0.00 +0.240 C ATOM 34 O LIG 1 8.793 0.947 0.528 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 10.415 0.184 1.913 0.00 0.00 -0.255 N ATOM 36 H LIG 1 10.645 1.145 2.124 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 11.274 -0.759 2.420 0.00 0.00 +0.219 C ATOM 38 O LIG 1 12.191 -0.437 3.169 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 10.985 -2.202 2.069 0.00 0.00 +0.098 C ATOM 40 C LIG 1 10.265 -2.320 0.732 0.00 0.00 +0.041 C ENDBRANCH 24 32 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 41 ATOM 41 S LIG 1 -1.948 1.050 -2.058 0.00 0.00 +0.072 S ATOM 42 O LIG 1 -1.129 -0.002 -1.496 0.00 0.00 -0.150 OA ATOM 43 O LIG 1 -1.876 1.386 -3.465 0.00 0.00 -0.150 OA BRANCH 41 44 ATOM 44 N LIG 1 -3.582 0.761 -1.725 0.00 0.00 -0.213 N ATOM 45 H LIG 1 -4.086 0.665 -2.607 0.00 0.00 +0.174 HD BRANCH 44 47 ATOM 46 C LIG 1 -4.373 -1.492 -1.080 0.00 0.00 +0.153 A ATOM 47 C LIG 1 -3.895 -0.204 -0.715 0.00 0.00 +0.092 A ATOM 48 C LIG 1 -3.676 0.111 0.630 0.00 0.00 +0.056 A ATOM 49 C LIG 1 -3.918 -0.880 1.560 0.00 0.00 +0.072 A ATOM 50 N LIG 1 -3.777 -0.859 2.953 0.00 0.00 -0.295 N ATOM 51 C LIG 1 -4.133 -2.124 3.473 0.00 0.00 +0.330 A ATOM 52 N LIG 1 -4.509 -2.911 2.360 0.00 0.00 -0.295 N ATOM 53 C LIG 1 -4.932 -4.280 2.415 0.00 0.00 +0.154 C ATOM 54 O LIG 1 -4.119 -2.468 4.644 0.00 0.00 -0.246 OA ATOM 55 C LIG 1 -3.282 0.249 3.720 0.00 0.00 +0.154 C ATOM 56 C LIG 1 -4.367 -2.151 1.193 0.00 0.00 +0.073 A ATOM 57 C LIG 1 -4.597 -2.489 -0.123 0.00 0.00 +0.076 A BRANCH 46 58 ATOM 58 O LIG 1 -4.588 -1.839 -2.399 0.00 0.00 -0.454 OA BRANCH 58 61 ATOM 59 C LIG 1 -7.857 -0.241 -3.146 0.00 0.00 +0.124 A ATOM 60 C LIG 1 -6.843 -0.852 -2.407 0.00 0.00 +0.091 A ATOM 61 C LIG 1 -5.658 -1.248 -3.043 0.00 0.00 +0.132 A ATOM 62 C LIG 1 -5.505 -1.069 -4.419 0.00 0.00 +0.046 A ATOM 63 C LIG 1 -6.516 -0.460 -5.158 0.00 0.00 +0.007 A ATOM 64 C LIG 1 -7.684 -0.043 -4.519 0.00 0.00 +0.046 A BRANCH 59 65 ATOM 65 O LIG 1 -9.053 0.207 -2.657 0.00 0.00 -0.492 OA BRANCH 65 66 ATOM 66 C LIG 1 -9.308 0.015 -1.265 0.00 0.00 +0.229 C BRANCH 66 68 ATOM 67 C LIG 1 -11.077 0.405 0.492 0.00 0.00 +0.007 C ATOM 68 C LIG 1 -10.691 0.586 -0.965 0.00 0.00 +0.038 C ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 59 65 ENDBRANCH 58 61 ENDBRANCH 46 58 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 18