REMARK Name = BDB007080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.615 2.344 -0.025 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -1.817 1.838 -0.473 0.00 0.00 -0.264 N ATOM 3 H LIG 1 -1.826 0.932 -0.914 0.00 0.00 +0.157 HD ATOM 4 O LIG 1 -0.422 3.332 0.675 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -3.054 2.421 -0.276 0.00 0.00 +0.155 A ATOM 6 C LIG 1 -4.288 1.822 -0.681 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -5.270 2.731 -0.307 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -6.633 2.520 -0.525 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -7.001 1.325 -1.155 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.046 0.379 -1.553 0.00 0.00 -0.042 A ATOM 11 N LIG 1 -4.590 3.766 0.271 0.00 0.00 -0.275 N ATOM 12 H LIG 1 -4.974 4.614 0.672 0.00 0.00 +0.189 HD ATOM 13 C LIG 1 -4.679 0.623 -1.313 0.00 0.00 +0.017 A ATOM 14 N LIG 1 -3.261 3.611 0.288 0.00 0.00 -0.157 NA BRANCH 10 15 ATOM 15 C LIG 1 -6.480 -0.910 -2.217 0.00 0.00 +0.070 C BRANCH 15 16 ATOM 16 C LIG 1 -6.499 -2.093 -1.278 0.00 0.00 -0.038 A ATOM 17 C LIG 1 -5.452 -3.026 -1.278 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -5.476 -4.106 -0.396 0.00 0.00 +0.126 A ATOM 19 F LIG 1 -4.468 -4.988 -0.413 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -6.524 -4.284 0.495 0.00 0.00 +0.076 A ATOM 21 C LIG 1 -7.559 -3.359 0.498 0.00 0.00 +0.126 A ATOM 22 F LIG 1 -8.579 -3.514 1.352 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.557 -2.270 -0.373 0.00 0.00 +0.042 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 2 5 BRANCH 1 27 ATOM 24 C LIG 1 2.756 -0.069 -1.263 0.00 0.00 +0.032 A ATOM 25 C LIG 1 2.631 0.397 0.063 0.00 0.00 +0.046 A ATOM 26 C LIG 1 1.581 1.227 0.505 0.00 0.00 +0.041 A ATOM 27 C LIG 1 0.568 1.529 -0.427 0.00 0.00 +0.058 A ATOM 28 C LIG 1 0.675 1.109 -1.759 0.00 0.00 +0.017 A ATOM 29 C LIG 1 1.760 0.328 -2.164 0.00 0.00 +0.024 A BRANCH 24 34 ATOM 30 C LIG 1 7.374 -2.867 -2.194 0.00 0.00 +0.105 C ATOM 31 N LIG 1 5.957 -2.780 -2.538 0.00 0.00 -0.302 NA ATOM 32 C LIG 1 5.090 -2.998 -1.361 0.00 0.00 +0.103 C ATOM 33 C LIG 1 4.532 -1.721 -0.686 0.00 0.00 +0.120 C ATOM 34 N LIG 1 3.816 -0.870 -1.654 0.00 0.00 -0.327 N ATOM 35 C LIG 1 4.185 -1.042 -3.070 0.00 0.00 +0.120 C ATOM 36 C LIG 1 5.661 -1.488 -3.194 0.00 0.00 +0.103 C ENDBRANCH 24 34 BRANCH 26 37 ATOM 37 N LIG 1 1.456 1.621 1.853 0.00 0.00 -0.340 N ATOM 38 H LIG 1 0.794 2.410 1.909 0.00 0.00 +0.146 HD BRANCH 37 39 ATOM 39 C LIG 1 2.654 1.862 2.667 0.00 0.00 +0.075 C ATOM 40 C LIG 1 2.886 0.680 3.611 0.00 0.00 +0.050 C ATOM 41 C LIG 1 4.039 0.988 4.554 0.00 0.00 +0.161 C ATOM 42 O LIG 1 3.794 2.185 5.289 0.00 0.00 -0.380 OA ATOM 43 C LIG 1 3.641 3.324 4.442 0.00 0.00 +0.161 C ATOM 44 C LIG 1 2.466 3.140 3.494 0.00 0.00 +0.050 C ENDBRANCH 37 39 ENDBRANCH 26 37 ENDBRANCH 1 27 TORSDOF 7