REMARK Name = BDB043851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.083 -2.394 -1.894 0.00 0.00 +0.179 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.098 -1.282 -1.823 0.00 0.00 -0.270 N ATOM 3 C LIG 1 -3.384 -1.689 -1.445 0.00 0.00 +0.216 A ATOM 4 C LIG 1 -3.776 -1.931 -0.176 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -2.910 -1.636 0.875 0.00 0.00 -0.320 N ATOM 6 H LIG 1 -2.126 -2.286 0.974 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 -2.389 -0.367 0.985 0.00 0.00 +0.270 A ATOM 8 O LIG 1 -1.329 -0.059 1.506 0.00 0.00 -0.266 OA ATOM 9 C LIG 1 -3.232 0.915 0.591 0.00 0.00 +0.096 A ATOM 10 C LIG 1 -3.045 1.528 -0.593 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -2.340 1.195 -1.686 0.00 0.00 +0.067 A ATOM 12 C LIG 1 -1.805 0.047 -2.152 0.00 0.00 +0.196 A BRANCH 12 13 ATOM 13 O LIG 1 -0.922 0.172 -3.215 0.00 0.00 -0.493 OA ATOM 14 H LIG 1 -0.555 1.073 -3.210 0.00 0.00 +0.294 HD ENDBRANCH 12 13 BRANCH 3 15 ATOM 15 O LIG 1 -4.222 -1.954 -2.498 0.00 0.00 -0.492 OA ATOM 16 H LIG 1 -3.786 -1.515 -3.251 0.00 0.00 +0.294 HD ENDBRANCH 3 15 BRANCH 9 17 ATOM 17 N LIG 1 -4.059 1.387 1.614 0.00 0.00 -0.292 N ATOM 18 H LIG 1 -3.766 1.047 2.525 0.00 0.00 +0.151 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.809 2.598 1.711 0.00 0.00 +0.345 C BRANCH 19 20 ATOM 20 O LIG 1 -5.738 2.699 0.661 0.00 0.00 -0.352 OA ATOM 21 H LIG 1 -6.213 3.522 0.849 0.00 0.00 +0.214 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 O LIG 1 -5.457 2.648 2.969 0.00 0.00 -0.331 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.492 1.677 3.136 0.00 0.00 +0.200 C BRANCH 23 24 ATOM 24 C LIG 1 -7.861 2.284 2.945 0.00 0.00 -0.022 A ATOM 25 C LIG 1 -8.169 3.552 3.458 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -9.454 4.080 3.313 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.445 3.344 2.665 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.154 2.077 2.162 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.869 1.547 2.306 0.00 0.00 +0.006 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 9 17 BRANCH 4 30 ATOM 30 C LIG 1 -5.095 -2.558 0.227 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 -6.380 -1.963 -0.318 0.00 0.00 -0.041 A ATOM 32 C LIG 1 -7.462 -2.806 -0.614 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.677 -2.285 -1.069 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.830 -0.909 -1.228 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.768 -0.058 -0.927 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.559 -0.581 -0.462 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 4 30 ENDBRANCH 1 2 BRANCH 1 39 ATOM 37 N LIG 1 0.968 -1.414 -0.934 0.00 0.00 -0.302 N ATOM 38 H LIG 1 0.876 -0.723 -1.672 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -0.100 -2.254 -0.721 0.00 0.00 +0.237 C ATOM 40 O LIG 1 -0.314 -2.821 0.351 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 1.901 -1.071 0.140 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 N LIG 1 3.059 0.959 0.912 0.00 0.00 -0.302 N ATOM 43 H LIG 1 2.956 0.577 1.850 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 2.393 0.364 -0.135 0.00 0.00 +0.234 C ATOM 45 O LIG 1 2.253 0.915 -1.228 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 3.707 2.268 0.792 0.00 0.00 +0.159 C BRANCH 46 49 ATOM 47 N LIG 1 6.030 2.562 1.571 0.00 0.00 -0.301 N ATOM 48 H LIG 1 6.261 2.306 0.615 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 4.725 2.300 1.947 0.00 0.00 +0.234 C ATOM 50 O LIG 1 4.401 2.066 3.110 0.00 0.00 -0.274 OA BRANCH 47 51 ATOM 51 C LIG 1 7.114 2.400 2.546 0.00 0.00 +0.183 C BRANCH 51 52 ATOM 52 C LIG 1 7.656 0.970 2.460 0.00 0.00 +0.327 C ATOM 53 O LIG 1 7.570 0.264 1.459 0.00 0.00 -0.249 OA BRANCH 52 55 ATOM 54 C LIG 1 8.803 -0.708 3.625 0.00 0.00 +0.280 C ATOM 55 O LIG 1 8.277 0.622 3.620 0.00 0.00 -0.467 OA ENDBRANCH 52 55 ENDBRANCH 51 52 BRANCH 51 56 ATOM 56 C LIG 1 8.224 3.439 2.350 0.00 0.00 +0.044 C BRANCH 56 57 ATOM 57 C LIG 1 8.929 3.356 0.997 0.00 0.00 +0.071 C BRANCH 57 58 ATOM 58 S LIG 1 10.323 4.529 0.885 0.00 0.00 -0.164 S ATOM 59 C LIG 1 9.406 6.083 0.710 0.00 0.00 +0.084 C ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 51 56 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 60 ATOM 60 C LIG 1 2.677 3.404 0.900 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C LIG 1 3.140 4.814 0.464 0.00 0.00 -0.015 C ATOM 62 C LIG 1 4.088 5.478 1.460 0.00 0.00 +0.007 C ATOM 63 C LIG 1 3.740 4.836 -0.943 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 46 60 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 64 ATOM 64 C LIG 1 3.133 -1.996 0.172 0.00 0.00 +0.069 C BRANCH 64 65 ATOM 65 C LIG 1 2.838 -3.401 0.590 0.00 0.00 -0.020 A ATOM 66 C LIG 1 2.705 -4.542 -0.268 0.00 0.00 +0.003 A ATOM 67 C LIG 1 2.405 -5.637 0.541 0.00 0.00 +0.047 A ATOM 68 C LIG 1 2.187 -6.924 0.030 0.00 0.00 +0.026 A ATOM 69 C LIG 1 2.275 -7.093 -1.354 0.00 0.00 +0.002 A ATOM 70 C LIG 1 2.573 -6.019 -2.190 0.00 0.00 +0.001 A ATOM 71 N LIG 1 2.359 -5.182 1.838 0.00 0.00 -0.360 N ATOM 72 H LIG 1 2.139 -5.757 2.638 0.00 0.00 +0.165 HD ATOM 73 C LIG 1 2.792 -4.742 -1.662 0.00 0.00 +0.010 A ATOM 74 C LIG 1 2.642 -3.844 1.883 0.00 0.00 +0.087 A ENDBRANCH 64 65 ENDBRANCH 41 64 ENDBRANCH 37 41 ENDBRANCH 1 39 BRANCH 1 75 ATOM 75 C LIG 1 -0.384 -2.628 -3.245 0.00 0.00 +0.035 C BRANCH 75 76 ATOM 76 C LIG 1 -1.347 -2.997 -4.374 0.00 0.00 +0.004 C BRANCH 76 77 ATOM 77 C LIG 1 -0.665 -3.109 -5.742 0.00 0.00 +0.015 C BRANCH 77 78 ATOM 78 C LIG 1 0.454 -4.147 -5.843 0.00 0.00 +0.077 C BRANCH 78 79 ATOM 79 N LIG 1 -0.010 -5.497 -5.540 0.00 0.00 -0.330 NA ATOM 80 H LIG 1 0.731 -6.163 -5.771 0.00 0.00 +0.118 HD ATOM 81 H LIG 1 -0.797 -5.727 -6.144 0.00 0.00 +0.118 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 1 75 TORSDOF 31