REMARK Name = BDB022615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.706 -0.590 1.033 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.156 -1.438 1.173 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.990 -0.837 0.590 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.459 -2.154 0.658 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.715 -2.478 0.239 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.836 -3.840 0.436 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.575 -4.222 0.973 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.532 -1.511 -0.246 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.056 -0.290 -0.298 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.723 -3.199 1.105 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.788 0.074 0.114 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.026 -4.701 0.144 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -4.696 -5.801 -0.867 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.609 -5.306 1.423 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.889 0.673 -0.791 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -5.852 0.343 -0.822 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.783 2.081 -0.442 0.00 0.00 +0.076 C ATOM 18 C LIG 1 -5.447 2.340 0.924 0.00 0.00 +0.053 C ATOM 19 C LIG 1 -6.926 2.692 0.791 0.00 0.00 +0.116 C ATOM 20 C LIG 1 -7.142 3.953 -0.053 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.021 4.207 -1.066 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -5.411 2.910 -1.579 0.00 0.00 +0.022 C BRANCH 19 23 ATOM 23 O LIG 1 -7.606 1.589 0.188 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 -8.561 1.777 0.228 0.00 0.00 +0.210 HD ENDBRANCH 19 23 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 0.041 0.556 0.571 0.00 0.00 +0.139 C BRANCH 25 28 ATOM 26 C LIG 1 3.789 0.339 1.282 0.00 0.00 +0.034 A ATOM 27 C LIG 1 2.560 0.303 0.618 0.00 0.00 +0.028 A ATOM 28 C LIG 1 1.366 0.614 1.292 0.00 0.00 -0.029 A ATOM 29 C LIG 1 1.416 0.956 2.649 0.00 0.00 +0.005 A ATOM 30 C LIG 1 2.636 0.995 3.319 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.816 0.690 2.638 0.00 0.00 +0.023 A BRANCH 26 33 ATOM 32 C LIG 1 5.250 -0.355 -0.637 0.00 0.00 +0.222 C ATOM 33 N LIG 1 5.027 0.045 0.671 0.00 0.00 -0.285 N ATOM 34 H LIG 1 5.833 0.096 1.282 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 4.394 -0.558 -1.490 0.00 0.00 -0.275 OA BRANCH 32 39 ATOM 36 C LIG 1 9.769 1.319 -1.878 0.00 0.00 +0.239 C ATOM 37 N LIG 1 8.605 0.593 -1.816 0.00 0.00 -0.297 N ATOM 38 C LIG 1 7.468 0.799 -0.929 0.00 0.00 +0.120 C ATOM 39 C LIG 1 6.728 -0.537 -0.934 0.00 0.00 +0.094 C ATOM 40 C LIG 1 7.029 -1.070 -2.337 0.00 0.00 +0.033 C ATOM 41 C LIG 1 8.474 -0.651 -2.552 0.00 0.00 +0.109 C ATOM 42 O LIG 1 10.764 0.951 -2.497 0.00 0.00 -0.271 OA BRANCH 36 44 ATOM 43 C LIG 1 8.973 3.591 -1.298 0.00 0.00 +0.013 C ATOM 44 C LIG 1 9.835 2.584 -1.107 0.00 0.00 +0.060 C ENDBRANCH 36 44 ENDBRANCH 32 39 ENDBRANCH 26 33 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10