REMARK Name = BDB004827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.658 -0.928 0.430 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.498 -1.298 1.360 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.824 -0.887 1.103 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.873 -1.206 1.977 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.588 -1.925 3.137 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.279 -2.326 3.416 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.757 -2.013 2.537 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.164 -0.765 1.618 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.229 -0.291 0.727 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.350 -0.998 2.292 0.00 0.00 +0.248 C ATOM 11 O LIG 1 4.500 -1.655 3.315 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.560 -0.404 1.653 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.769 -1.104 1.738 0.00 0.00 +0.016 A ATOM 14 C LIG 1 7.928 -0.594 1.141 0.00 0.00 +0.046 A ATOM 15 C LIG 1 7.887 0.625 0.463 0.00 0.00 +0.120 A ATOM 16 C LIG 1 6.683 1.333 0.399 0.00 0.00 +0.046 A ATOM 17 C LIG 1 5.523 0.830 0.995 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 O LIG 1 8.938 1.231 -0.169 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 10.190 0.558 -0.125 0.00 0.00 +0.277 C ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -1.939 0.498 0.647 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -1.528 0.814 1.525 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -3.291 0.908 0.656 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -3.596 2.272 0.849 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -4.961 2.621 0.862 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -5.286 3.978 1.071 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -4.285 4.953 1.247 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -2.945 4.603 1.214 0.00 0.00 +0.002 A ATOM 28 N LIG 1 -5.907 1.674 0.675 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -5.504 0.414 0.474 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -2.604 3.272 1.016 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -4.243 -0.013 0.460 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 -6.693 4.486 1.124 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -6.941 5.676 1.292 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -7.713 3.593 0.986 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -8.664 3.933 0.982 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -7.525 2.612 0.800 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -1.297 -1.195 -1.050 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -2.528 -1.229 -1.970 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 N LIG 1 -2.278 -1.582 -3.382 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 -1.468 -0.571 -4.060 0.00 0.00 +0.105 C BRANCH 39 41 ATOM 41 C LIG 1 -1.735 -2.936 -3.537 0.00 0.00 +0.110 C BRANCH 41 43 ATOM 42 C LIG 1 -2.708 -4.609 -5.148 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.001 -3.497 -4.906 0.00 0.00 -0.019 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12