REMARK Name = BDB058691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.648 1.898 1.154 0.00 0.00 +0.009 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.236 2.583 -0.155 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.077 3.360 -0.033 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 2.301 2.443 -0.116 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 3.608 3.233 -0.008 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 4.849 2.386 -0.307 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 5.046 1.159 0.589 0.00 0.00 +0.001 C BRANCH 7 8 ATOM 8 C LIG 1 5.152 1.444 2.093 0.00 0.00 +0.013 C BRANCH 8 9 ATOM 9 C LIG 1 6.305 2.366 2.497 0.00 0.00 +0.089 C BRANCH 9 11 ATOM 10 C LIG 1 8.686 1.286 1.951 0.00 0.00 -0.064 C ATOM 11 C LIG 1 7.617 1.775 2.199 0.00 0.00 -0.097 C BRANCH 10 20 ATOM 12 C LIG 1 12.542 1.944 -1.472 0.00 0.00 +0.133 A ATOM 13 C LIG 1 11.323 2.592 -1.278 0.00 0.00 +0.079 A ATOM 14 C LIG 1 10.458 2.189 -0.249 0.00 0.00 +0.026 A ATOM 15 C LIG 1 10.786 1.115 0.608 0.00 0.00 +0.005 A ATOM 16 C LIG 1 12.015 0.443 0.401 0.00 0.00 +0.048 A ATOM 17 C LIG 1 12.322 -0.631 1.258 0.00 0.00 +0.223 A ATOM 18 N LIG 1 11.527 -1.061 2.262 0.00 0.00 -0.220 NA ATOM 19 C LIG 1 10.367 -0.394 2.439 0.00 0.00 +0.132 A ATOM 20 C LIG 1 9.951 0.678 1.660 0.00 0.00 +0.051 A ATOM 21 C LIG 1 12.872 0.867 -0.645 0.00 0.00 +0.060 A BRANCH 13 22 ATOM 22 C LIG 1 10.933 3.750 -2.114 0.00 0.00 +0.245 C ATOM 23 O LIG 1 11.643 4.737 -2.239 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 9.709 3.657 -2.720 0.00 0.00 -0.325 N ATOM 25 H LIG 1 9.226 2.773 -2.803 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 9.492 4.381 -3.392 0.00 0.00 +0.145 HD ENDBRANCH 13 22 BRANCH 12 28 ATOM 27 C LIG 1 14.723 2.322 -2.284 0.00 0.00 +0.277 C ATOM 28 O LIG 1 13.319 2.327 -2.531 0.00 0.00 -0.494 OA ENDBRANCH 12 28 BRANCH 17 29 ATOM 29 O LIG 1 13.511 -1.302 1.032 0.00 0.00 -0.474 OA BRANCH 29 30 ATOM 30 C LIG 1 13.806 -2.341 1.974 0.00 0.00 +0.253 C BRANCH 30 31 ATOM 31 C LIG 1 13.092 -3.645 1.608 0.00 0.00 +0.111 C ATOM 32 N LIG 1 13.602 -4.252 0.403 0.00 0.00 -0.309 N ATOM 33 H LIG 1 13.651 -3.786 -0.495 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 13.477 -5.626 0.435 0.00 0.00 +0.213 C ATOM 35 O LIG 1 13.627 -6.368 -0.518 0.00 0.00 -0.276 OA ATOM 36 C LIG 1 13.075 -6.029 1.833 0.00 0.00 +0.098 C ATOM 37 C LIG 1 13.300 -4.750 2.637 0.00 0.00 +0.035 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 10 20 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 C LIG 1 -1.743 0.856 0.940 0.00 0.00 +0.096 C BRANCH 38 39 ATOM 39 C LIG 1 -3.036 1.448 0.412 0.00 0.00 +0.214 C ATOM 40 N LIG 1 -3.666 0.625 -0.494 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -3.467 -0.366 -0.405 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -3.479 2.535 0.766 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 -5.009 0.931 -1.001 0.00 0.00 +0.164 C BRANCH 43 44 ATOM 44 C LIG 1 -5.968 0.170 -0.051 0.00 0.00 +0.237 C ATOM 45 N LIG 1 -7.157 0.762 0.304 0.00 0.00 -0.286 N ATOM 46 C LIG 1 -8.122 0.038 1.125 0.00 0.00 +0.164 C ATOM 47 C LIG 1 -9.043 1.114 1.690 0.00 0.00 +0.065 C ATOM 48 C LIG 1 -8.988 2.218 0.635 0.00 0.00 +0.134 C ATOM 49 C LIG 1 -7.544 2.151 0.130 0.00 0.00 +0.140 C ATOM 50 O LIG 1 -5.672 -0.956 0.369 0.00 0.00 -0.274 OA BRANCH 46 51 ATOM 51 C LIG 1 -8.904 -0.981 0.271 0.00 0.00 +0.234 C ATOM 52 N LIG 1 -9.452 -2.014 1.004 0.00 0.00 -0.310 N ATOM 53 H LIG 1 -9.299 -2.066 2.001 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -9.059 -0.863 -0.942 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 -10.117 -3.124 0.364 0.00 0.00 +0.139 C BRANCH 55 56 ATOM 56 C LIG 1 -11.610 -2.926 0.313 0.00 0.00 -0.030 A ATOM 57 C LIG 1 -12.407 -3.171 1.438 0.00 0.00 +0.006 A ATOM 58 C LIG 1 -13.793 -2.999 1.375 0.00 0.00 +0.009 A ATOM 59 C LIG 1 -14.403 -2.576 0.188 0.00 0.00 -0.010 A ATOM 60 C LIG 1 -13.605 -2.321 -0.934 0.00 0.00 +0.009 A ATOM 61 C LIG 1 -12.220 -2.488 -0.871 0.00 0.00 +0.006 A BRANCH 59 62 ATOM 62 C LIG 1 -15.851 -2.419 0.111 0.00 0.00 +0.042 A ATOM 63 C LIG 1 -16.796 -3.152 -0.594 0.00 0.00 +0.053 A ATOM 64 C LIG 1 -16.540 -4.333 -1.461 0.00 0.00 +0.067 C ATOM 65 N LIG 1 -18.106 -2.717 -0.445 0.00 0.00 -0.252 NA ATOM 66 C LIG 1 -18.134 -1.673 0.353 0.00 0.00 +0.156 A ATOM 67 S LIG 1 -16.628 -1.155 0.978 0.00 0.00 -0.075 S ENDBRANCH 59 62 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 46 51 BRANCH 48 68 ATOM 68 O LIG 1 -9.323 3.475 1.200 0.00 0.00 -0.390 OA ATOM 69 H LIG 1 -8.647 3.715 1.857 0.00 0.00 +0.210 HD ENDBRANCH 48 68 ENDBRANCH 43 44 BRANCH 43 70 ATOM 70 C LIG 1 -5.153 0.517 -2.503 0.00 0.00 -0.011 C ATOM 71 C LIG 1 -4.980 -0.999 -2.723 0.00 0.00 +0.013 C ATOM 72 C LIG 1 -6.527 0.928 -3.063 0.00 0.00 +0.013 C ATOM 73 C LIG 1 -4.080 1.252 -3.338 0.00 0.00 +0.013 C ENDBRANCH 43 70 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 25