REMARK Name = BDB043914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.111 1.090 1.374 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.044 1.731 2.011 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.076 1.963 2.991 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.330 1.444 1.606 0.00 0.00 +0.216 C ATOM 5 O LIG 1 -1.590 0.754 0.624 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.387 2.078 2.489 0.00 0.00 +0.129 C BRANCH 6 7 ATOM 7 C LIG 1 -3.799 1.739 2.004 0.00 0.00 +0.153 C BRANCH 7 8 ATOM 8 O LIG 1 -4.702 2.740 2.484 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -5.031 3.227 1.699 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.276 0.351 2.497 0.00 0.00 +0.164 C BRANCH 10 11 ATOM 11 O LIG 1 -3.289 -0.665 2.289 0.00 0.00 -0.387 OA ATOM 12 H LIG 1 -3.002 -0.600 1.354 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -5.634 -0.100 1.876 0.00 0.00 +0.107 C BRANCH 13 14 ATOM 14 N LIG 1 -5.467 -0.430 0.460 0.00 0.00 -0.276 N ATOM 15 H LIG 1 -5.034 -1.307 0.208 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -5.574 0.474 -0.547 0.00 0.00 +0.401 C ATOM 17 O LIG 1 -5.930 1.634 -0.415 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 -5.192 -0.126 -1.695 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.128 0.619 -2.936 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -4.074 1.734 -2.859 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -6.504 1.158 -3.342 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -4.677 -0.409 -3.984 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 23 ATOM 23 C LIG 1 -6.171 -1.338 2.635 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 -7.661 -1.693 2.436 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -8.598 -0.704 3.159 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -10.017 -0.674 2.580 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -10.429 -2.026 2.014 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -9.501 -2.479 0.886 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -8.091 -1.888 0.979 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 13 23 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 2.356 1.982 1.551 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 2.380 3.267 0.691 0.00 0.00 -0.015 C ATOM 32 C LIG 1 1.335 4.306 1.103 0.00 0.00 +0.007 C ATOM 33 C LIG 1 3.775 3.901 0.772 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 1 30 BRANCH 1 34 ATOM 34 C LIG 1 1.258 -0.347 1.969 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 1.596 -0.288 3.361 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 2.572 -0.235 3.433 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.172 -1.290 1.174 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 4.415 -1.143 0.259 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.968 -1.170 -0.654 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.644 -1.027 1.386 0.00 0.00 +0.216 C ATOM 41 O LIG 1 4.103 -0.754 2.494 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.828 -0.777 0.255 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 6.107 0.088 -0.991 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.340 0.700 -1.003 0.00 0.00 -0.310 N ATOM 45 H LIG 1 8.024 0.455 -0.301 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 5.267 0.235 -1.879 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.797 1.484 -2.127 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 8.724 0.673 -2.991 0.00 0.00 -0.030 A ATOM 49 C LIG 1 10.100 0.634 -2.728 0.00 0.00 +0.005 A ATOM 50 C LIG 1 10.949 -0.145 -3.518 0.00 0.00 +0.000 A ATOM 51 C LIG 1 10.431 -0.894 -4.573 0.00 0.00 +0.000 A ATOM 52 C LIG 1 9.062 -0.873 -4.837 0.00 0.00 +0.000 A ATOM 53 C LIG 1 8.212 -0.098 -4.045 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 6.747 -2.000 0.414 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 55 C LIG 1 6.607 -2.965 -1.959 0.00 0.00 +0.007 C ATOM 56 C LIG 1 6.437 -3.231 -0.465 0.00 0.00 -0.015 C ATOM 57 C LIG 1 7.350 -4.393 -0.047 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 24