REMARK Name = BDB046272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.610 0.074 -2.796 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.667 0.083 -3.834 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.634 0.972 -4.338 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 2.583 0.060 -3.388 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.755 -0.131 -3.525 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -0.587 -1.236 -4.432 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.350 -1.165 -4.721 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.926 -0.500 -2.601 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.738 0.707 -2.079 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -2.954 0.518 -0.575 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -3.740 -0.559 -0.230 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -3.950 -1.237 -0.951 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.434 1.270 0.245 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -3.900 -0.985 1.149 0.00 0.00 +0.110 C BRANCH 14 15 ATOM 15 C LIG 1 -5.363 -1.351 1.521 0.00 0.00 -0.015 C ATOM 16 C LIG 1 -5.883 -2.461 0.586 0.00 0.00 +0.013 C ATOM 17 C LIG 1 -5.340 -1.898 2.963 0.00 0.00 +0.013 C BRANCH 15 18 ATOM 18 C LIG 1 -6.235 -0.065 1.426 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C LIG 1 -7.690 -0.200 1.809 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -8.650 -0.570 0.862 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -9.973 -0.678 1.262 0.00 0.00 +0.111 A ATOM 22 N LIG 1 -10.401 -0.443 2.520 0.00 0.00 -0.263 NA ATOM 23 C LIG 1 -9.462 -0.076 3.418 0.00 0.00 +0.111 A ATOM 24 C LIG 1 -8.116 0.058 3.115 0.00 0.00 +0.023 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 25 ATOM 25 C LIG 1 -4.080 0.927 -2.831 0.00 0.00 -0.005 C ATOM 26 C LIG 1 -4.838 2.141 -2.274 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -3.869 1.134 -4.336 0.00 0.00 +0.008 C ENDBRANCH 9 25 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 0.652 1.357 -1.943 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 1.946 1.582 -1.102 0.00 0.00 -0.003 C BRANCH 29 30 ATOM 30 C LIG 1 2.026 3.091 -0.689 0.00 0.00 -0.014 C ATOM 31 C LIG 1 0.998 3.510 0.365 0.00 0.00 +0.007 C ATOM 32 C LIG 1 3.429 3.529 -0.255 0.00 0.00 +0.007 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 1.967 0.569 0.074 0.00 0.00 +0.039 C BRANCH 33 38 ATOM 34 C LIG 1 5.627 -0.062 0.970 0.00 0.00 +0.162 A ATOM 35 C LIG 1 5.643 0.254 2.339 0.00 0.00 +0.162 A ATOM 36 C LIG 1 4.455 0.642 2.963 0.00 0.00 +0.049 A ATOM 37 C LIG 1 3.271 0.738 2.227 0.00 0.00 +0.007 A ATOM 38 C LIG 1 3.254 0.464 0.854 0.00 0.00 -0.043 A ATOM 39 C LIG 1 4.442 0.054 0.233 0.00 0.00 +0.053 A BRANCH 35 40 ATOM 40 O LIG 1 6.850 0.120 2.980 0.00 0.00 -0.491 OA ATOM 41 C LIG 1 6.958 0.689 4.277 0.00 0.00 +0.277 C ENDBRANCH 35 40 BRANCH 34 42 ATOM 42 O LIG 1 6.823 -0.421 0.400 0.00 0.00 -0.488 OA BRANCH 42 43 ATOM 43 C LIG 1 6.741 -1.431 -0.606 0.00 0.00 +0.231 C BRANCH 43 44 ATOM 44 C LIG 1 8.112 -2.078 -0.764 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 8.588 -2.736 0.525 0.00 0.00 +0.163 C BRANCH 45 47 ATOM 46 C LIG 1 10.327 -4.056 1.413 0.00 0.00 +0.193 C ATOM 47 O LIG 1 9.816 -3.414 0.252 0.00 0.00 -0.383 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 33 38 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 22