REMARK Name = BDB022727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.845 -0.435 0.206 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.585 0.079 -0.158 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.596 -0.398 0.419 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.516 -1.422 1.368 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.721 -1.949 1.736 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.893 -1.459 1.157 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.885 0.078 0.097 0.00 0.00 -0.285 N ATOM 8 H LIG 1 2.649 -0.399 0.557 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.212 1.132 -0.736 0.00 0.00 +0.220 C ATOM 10 O LIG 1 1.419 1.867 -1.318 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 3.717 1.355 -0.906 0.00 0.00 +0.075 C ATOM 12 C LIG 1 4.392 0.155 -1.580 0.00 0.00 +0.014 C ATOM 13 C LIG 1 5.889 0.393 -1.769 0.00 0.00 +0.023 C ATOM 14 C LIG 1 6.574 0.735 -0.441 0.00 0.00 +0.073 C ATOM 15 C LIG 1 5.900 1.939 0.231 0.00 0.00 +0.023 C ATOM 16 C LIG 1 4.401 1.714 0.419 0.00 0.00 +0.014 C BRANCH 14 17 ATOM 17 N LIG 1 7.990 0.987 -0.651 0.00 0.00 -0.309 N ATOM 18 H LIG 1 8.267 1.506 -1.472 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 8.908 0.774 0.352 0.00 0.00 +0.237 C ATOM 20 O LIG 1 8.636 0.290 1.442 0.00 0.00 -0.271 OA BRANCH 19 21 ATOM 21 C LIG 1 10.278 1.207 -0.021 0.00 0.00 +0.064 C ATOM 22 C LIG 1 11.291 1.079 0.851 0.00 0.00 -0.007 C BRANCH 22 23 ATOM 23 C LIG 1 12.705 1.487 0.568 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 N LIG 1 13.651 0.386 0.787 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 15.025 0.894 0.799 0.00 0.00 +0.104 C ATOM 26 C LIG 1 13.518 -0.658 -0.232 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 27 ATOM 27 N LIG 1 -2.986 0.089 -0.452 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -2.913 1.103 -0.475 0.00 0.00 +0.155 HD BRANCH 27 32 ATOM 29 C LIG 1 -6.112 -3.325 -0.684 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -6.029 -1.989 -0.344 0.00 0.00 +0.168 A ATOM 31 N LIG 1 -4.714 -1.632 -0.516 0.00 0.00 -0.183 N ATOM 32 C LIG 1 -4.293 -0.312 -0.265 0.00 0.00 +0.227 A ATOM 33 N LIG 1 -5.195 0.564 0.094 0.00 0.00 -0.161 NA ATOM 34 C LIG 1 -6.489 0.134 0.260 0.00 0.00 +0.323 A ATOM 35 N LIG 1 -3.938 -2.639 -0.975 0.00 0.00 -0.170 NA ATOM 36 N LIG 1 -6.938 -1.071 0.075 0.00 0.00 -0.175 NA ATOM 37 C LIG 1 -4.788 -3.664 -1.063 0.00 0.00 +0.141 A BRANCH 29 39 ATOM 38 C LIG 1 -7.619 -4.806 -2.039 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -7.332 -4.197 -0.665 0.00 0.00 +0.018 C ATOM 40 C LIG 1 -7.222 -5.292 0.398 0.00 0.00 +0.012 C ENDBRANCH 29 39 BRANCH 34 41 ATOM 41 O LIG 1 -7.283 1.157 0.658 0.00 0.00 -0.459 OA BRANCH 41 42 ATOM 42 C LIG 1 -8.683 0.891 0.894 0.00 0.00 +0.179 C ATOM 43 C LIG 1 -9.208 1.975 1.836 0.00 0.00 +0.060 C ATOM 44 C LIG 1 -9.279 3.339 1.145 0.00 0.00 +0.087 C ATOM 45 N LIG 1 -10.033 3.333 -0.115 0.00 0.00 -0.305 NA ATOM 46 C LIG 1 -11.475 3.232 0.093 0.00 0.00 +0.104 C ATOM 47 C LIG 1 -9.522 2.306 -1.030 0.00 0.00 +0.087 C ATOM 48 C LIG 1 -9.464 0.903 -0.422 0.00 0.00 +0.060 C ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 11