REMARK Name = BDB022627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.858 3.821 -1.913 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.324 4.579 -1.428 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.556 2.642 -1.710 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -1.116 1.395 -2.181 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -1.796 0.252 -1.857 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -1.045 -0.791 -2.362 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.029 -0.147 -3.029 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -2.949 0.327 -1.147 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.354 1.515 -0.782 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -0.032 1.187 -2.961 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.672 2.687 -1.031 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -1.297 -2.260 -2.216 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -1.429 -2.954 -3.573 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -0.210 -2.933 -1.373 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.514 1.689 -0.083 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.574 2.615 0.321 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.185 0.616 0.633 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -4.425 0.290 1.925 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -5.375 -0.296 2.953 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -6.412 0.612 3.327 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -6.786 1.561 2.327 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.641 1.017 0.915 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.590 3.914 -1.790 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 1.982 1.898 1.148 0.00 0.00 +0.034 A ATOM 25 C LIG 1 1.623 2.288 -0.144 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.038 3.545 -0.392 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.833 4.421 0.680 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.207 4.049 1.970 0.00 0.00 +0.002 A ATOM 29 C LIG 1 1.778 2.796 2.202 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 2.733 -0.433 0.611 0.00 0.00 +0.240 C ATOM 31 N LIG 1 2.565 0.649 1.463 0.00 0.00 -0.284 N ATOM 32 H LIG 1 2.794 0.523 2.440 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 2.241 -0.525 -0.510 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 4.725 -2.551 -0.852 0.00 0.00 +0.240 C ATOM 35 N LIG 1 3.983 -2.693 0.321 0.00 0.00 -0.282 N ATOM 36 C LIG 1 3.543 -1.604 1.222 0.00 0.00 +0.188 C ATOM 37 C LIG 1 4.731 -1.227 2.122 0.00 0.00 +0.191 C ATOM 38 O LIG 1 5.544 -2.360 2.499 0.00 0.00 -0.376 OA ATOM 39 C LIG 1 4.830 -3.609 2.470 0.00 0.00 +0.179 C ATOM 40 C LIG 1 4.256 -3.926 1.069 0.00 0.00 +0.137 C ATOM 41 O LIG 1 5.159 -3.528 -1.468 0.00 0.00 -0.271 OA BRANCH 34 43 ATOM 42 C LIG 1 5.585 -1.022 -2.572 0.00 0.00 +0.013 C ATOM 43 C LIG 1 5.027 -1.186 -1.364 0.00 0.00 +0.060 C ENDBRANCH 34 43 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9