REMARK Name = BDB022623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.161 0.744 -1.642 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.555 0.116 -2.006 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.270 0.113 -1.118 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -1.191 -1.266 -0.893 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -2.245 -1.952 -0.366 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -1.833 -3.267 -0.278 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -0.512 -3.247 -0.804 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.389 -1.294 -0.057 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.431 -0.009 -0.292 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -0.111 -2.029 -1.187 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.383 0.720 -0.821 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -2.615 -4.433 0.247 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -2.903 -5.457 -0.851 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -1.912 -5.098 1.431 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.539 0.738 -0.019 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.348 1.732 -0.055 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.664 0.344 0.812 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.240 0.028 2.250 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -6.163 -1.008 2.880 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -7.500 -0.791 2.439 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.683 -1.117 1.059 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.473 -0.790 0.190 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.229 2.053 -2.243 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.438 3.086 -1.850 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.148 2.615 -1.571 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.160 2.549 -2.570 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.479 2.981 -3.861 0.00 0.00 +0.005 A ATOM 28 C LIG 1 2.761 3.452 -4.147 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.736 3.504 -3.146 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.688 3.466 -0.791 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.351 3.106 -0.779 0.00 0.00 -0.284 N ATOM 32 H LIG 1 3.993 2.763 0.115 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 6.308 3.832 -1.793 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 5.280 1.292 1.633 0.00 0.00 +0.239 C ATOM 35 N LIG 1 6.350 2.053 1.278 0.00 0.00 -0.286 N ATOM 36 C LIG 1 6.359 3.370 0.627 0.00 0.00 +0.164 C ATOM 37 C LIG 1 7.898 3.254 0.693 0.00 0.00 +0.051 C ATOM 38 C LIG 1 7.732 1.757 0.968 0.00 0.00 +0.111 C ATOM 39 O LIG 1 4.129 1.721 1.587 0.00 0.00 -0.271 OA BRANCH 34 41 ATOM 40 C LIG 1 4.606 -0.953 2.350 0.00 0.00 +0.013 C ATOM 41 C LIG 1 5.595 -0.095 2.065 0.00 0.00 +0.060 C ENDBRANCH 34 41 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9