REMARK Name = BDB062802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.636 -2.259 -0.176 0.00 0.00 -0.194 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.037 -1.881 -0.166 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -4.128 -2.799 -0.265 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -5.456 -2.284 -0.283 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -6.528 -3.198 -0.444 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -6.326 -4.573 -0.544 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -5.042 -5.079 -0.494 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -5.652 -0.881 -0.154 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -4.563 -0.010 -0.065 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -3.963 -4.205 -0.355 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -3.268 -0.505 -0.072 0.00 0.00 +0.027 A BRANCH 8 12 ATOM 12 N LIG 1 -6.938 -0.239 -0.187 0.00 0.00 -0.194 N BRANCH 12 13 ATOM 13 S LIG 1 -7.958 -0.430 1.147 0.00 0.00 +0.075 S ATOM 14 O LIG 1 -9.013 -1.350 0.766 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -7.185 -0.631 2.351 0.00 0.00 -0.150 OA BRANCH 13 16 ATOM 16 C LIG 1 -8.710 1.178 1.295 0.00 0.00 +0.109 A ATOM 17 C LIG 1 -7.903 2.286 1.563 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -8.480 3.556 1.661 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -9.859 3.714 1.505 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -10.656 2.595 1.242 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -10.090 1.323 1.141 0.00 0.00 +0.032 A BRANCH 19 22 ATOM 22 O LIG 1 -10.543 4.896 1.576 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 -9.827 6.020 2.074 0.00 0.00 +0.277 C ENDBRANCH 19 22 ENDBRANCH 13 16 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -7.538 -0.007 -1.516 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 -7.587 1.487 -1.802 0.00 0.00 +0.230 C ATOM 26 O LIG 1 -6.627 2.243 -1.673 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -8.790 1.974 -2.234 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -8.846 2.983 -2.321 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -9.660 1.488 -2.057 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 8 12 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 S LIG 1 -1.040 -2.801 -1.684 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -1.044 -4.248 -1.701 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -1.665 -2.037 -2.744 0.00 0.00 -0.150 OA BRANCH 30 36 ATOM 33 C LIG 1 3.361 -1.510 -1.734 0.00 0.00 +0.033 A ATOM 34 C LIG 1 2.351 -0.627 -2.142 0.00 0.00 +0.025 A ATOM 35 C LIG 1 1.006 -1.009 -2.100 0.00 0.00 +0.030 A ATOM 36 C LIG 1 0.665 -2.281 -1.635 0.00 0.00 +0.109 A ATOM 37 C LIG 1 1.660 -3.174 -1.236 0.00 0.00 +0.030 A ATOM 38 C LIG 1 3.003 -2.781 -1.273 0.00 0.00 +0.025 A BRANCH 33 40 ATOM 39 C LIG 1 5.846 -1.741 -1.493 0.00 0.00 +0.217 C ATOM 40 N LIG 1 4.692 -1.068 -1.868 0.00 0.00 -0.285 N ATOM 41 H LIG 1 4.823 -0.167 -2.309 0.00 0.00 +0.155 HD ATOM 42 O LIG 1 5.900 -2.792 -0.864 0.00 0.00 -0.275 OA BRANCH 39 43 ATOM 43 C LIG 1 7.094 -1.031 -1.998 0.00 0.00 +0.097 C BRANCH 43 44 ATOM 44 C LIG 1 8.388 -1.651 -1.469 0.00 0.00 +0.024 C BRANCH 44 45 ATOM 45 C LIG 1 8.655 -1.321 0.007 0.00 0.00 +0.085 C BRANCH 45 49 ATOM 46 N LIG 1 9.509 2.725 1.076 0.00 0.00 -0.300 NA ATOM 47 C LIG 1 9.322 1.762 2.161 0.00 0.00 +0.100 C ATOM 48 C LIG 1 8.652 0.442 1.680 0.00 0.00 +0.100 C ATOM 49 N LIG 1 8.840 0.118 0.246 0.00 0.00 -0.300 NA ATOM 50 C LIG 1 10.148 0.618 -0.210 0.00 0.00 +0.100 C ATOM 51 C LIG 1 10.314 2.151 -0.014 0.00 0.00 +0.100 C BRANCH 46 53 ATOM 52 C LIG 1 11.231 4.133 2.307 0.00 0.00 +0.020 C ATOM 53 C LIG 1 9.942 4.057 1.495 0.00 0.00 +0.081 C ENDBRANCH 46 53 ENDBRANCH 45 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 33 40 ENDBRANCH 30 36 ENDBRANCH 1 30 BRANCH 1 54 ATOM 54 C LIG 1 -1.138 -2.959 1.043 0.00 0.00 +0.227 C BRANCH 54 55 ATOM 55 C LIG 1 -0.369 -2.030 1.967 0.00 0.00 +0.230 C ATOM 56 O LIG 1 -0.134 -2.299 3.141 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 0.113 -0.875 1.425 0.00 0.00 -0.328 N ATOM 58 H LIG 1 0.555 -0.222 2.059 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 -0.247 -0.529 0.546 0.00 0.00 +0.145 HD ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 17