REMARK Name = BDB022667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.779 0.693 -0.997 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.506 -0.010 -1.684 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.119 0.677 -0.673 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.979 -0.066 -1.492 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.315 -0.129 -1.233 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.850 -0.941 -2.214 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.724 -1.317 -2.999 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.827 0.542 -0.173 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.995 1.226 0.568 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.574 -0.794 -2.559 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.634 1.304 0.345 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -6.286 -1.327 -2.394 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.482 -2.841 -2.294 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.851 -0.797 -3.714 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.414 1.929 1.661 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.639 2.227 2.241 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.690 1.786 2.343 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.904 0.367 2.880 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.385 0.015 2.925 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.140 1.163 3.297 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -8.166 2.160 2.273 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.861 2.260 1.488 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.237 1.060 -0.040 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.882 0.270 -0.872 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.625 0.247 -0.264 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.590 1.087 -0.711 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.834 1.960 -1.781 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.083 1.986 -2.397 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.100 1.144 -1.944 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.036 -1.445 0.565 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.968 -0.534 -0.477 0.00 0.00 -0.284 N ATOM 32 H LIG 1 5.829 -0.417 -1.016 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 4.101 -1.717 1.323 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 8.185 -0.584 -0.273 0.00 0.00 +0.240 C ATOM 35 N LIG 1 7.613 -1.231 0.787 0.00 0.00 -0.286 N ATOM 36 C LIG 1 6.439 -2.131 0.688 0.00 0.00 +0.164 C ATOM 37 C LIG 1 6.868 -2.645 2.075 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.249 -2.036 1.823 0.00 0.00 +0.111 C ATOM 39 O LIG 1 7.606 -0.443 -1.349 0.00 0.00 -0.271 OA BRANCH 34 42 ATOM 40 C LIG 1 11.335 1.171 1.155 0.00 0.00 +0.035 C ATOM 41 C LIG 1 9.966 0.595 0.994 0.00 0.00 -0.025 C ATOM 42 C LIG 1 9.563 -0.068 -0.102 0.00 0.00 +0.063 C ENDBRANCH 34 42 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9