REMARK Name = BDB004343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.486 -0.595 0.092 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.743 -0.362 0.955 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.776 -1.319 0.348 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.711 -1.878 1.429 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.829 -2.729 0.828 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -4.551 -1.978 -0.205 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.677 -1.563 -1.315 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.573 -0.647 -0.785 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -1.009 -2.406 -0.218 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.391 -2.090 -0.133 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.653 -1.182 0.105 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -6.496 -0.695 -0.907 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -7.615 0.104 -0.633 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.944 0.449 0.681 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -7.138 -0.057 1.706 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.024 -0.860 1.419 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -9.161 1.303 1.020 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -10.466 0.474 1.164 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -11.628 1.447 1.404 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -11.798 2.437 0.388 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.654 3.053 -0.038 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -10.851 4.221 -0.778 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -9.758 4.937 -1.245 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -8.464 4.506 -0.980 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -8.269 3.330 -0.252 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.363 2.566 0.200 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -10.753 -0.561 0.077 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -11.301 -0.236 -1.172 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -11.539 -1.224 -2.131 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -11.230 -2.554 -1.862 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.679 -2.897 -0.632 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.443 -1.911 0.328 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -9.996 6.075 -1.956 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -9.146 6.466 -2.215 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 1.775 -0.083 0.742 0.00 0.00 +0.090 C BRANCH 35 46 ATOM 36 N LIG 1 11.870 -0.016 -0.301 0.00 0.00 -0.282 N ATOM 37 C LIG 1 11.473 -1.140 0.407 0.00 0.00 +0.248 C ATOM 38 O LIG 1 12.176 -1.935 0.998 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 10.009 -1.175 0.354 0.00 0.00 +0.045 A ATOM 40 C LIG 1 9.570 -0.047 -0.329 0.00 0.00 -0.016 A ATOM 41 C LIG 1 8.213 0.185 -0.508 0.00 0.00 +0.032 A ATOM 42 C LIG 1 7.277 -0.726 0.016 0.00 0.00 +0.073 A ATOM 43 N LIG 1 5.908 -0.524 -0.099 0.00 0.00 -0.318 N ATOM 44 C LIG 1 5.041 -1.489 0.600 0.00 0.00 +0.125 C ATOM 45 C LIG 1 3.634 -1.509 -0.051 0.00 0.00 +0.110 C ATOM 46 N LIG 1 2.942 -0.200 -0.144 0.00 0.00 -0.299 NA ATOM 47 C LIG 1 3.888 0.918 0.084 0.00 0.00 +0.103 C ATOM 48 C LIG 1 5.677 -2.879 0.540 0.00 0.00 +0.252 C ATOM 49 O LIG 1 6.959 -2.881 1.179 0.00 0.00 -0.488 OA ATOM 50 C LIG 1 5.286 0.724 -0.553 0.00 0.00 +0.121 C ATOM 51 C LIG 1 7.781 -1.893 0.672 0.00 0.00 +0.142 A ATOM 52 C LIG 1 9.145 -2.114 0.869 0.00 0.00 +0.061 A ATOM 53 C LIG 1 10.739 0.771 -0.774 0.00 0.00 +0.144 C BRANCH 36 60 ATOM 54 O LIG 1 16.446 3.075 -0.385 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 15.486 2.312 -0.340 0.00 0.00 +0.219 C ATOM 56 N LIG 1 14.821 1.947 -1.485 0.00 0.00 -0.255 N ATOM 57 H LIG 1 15.128 2.402 -2.334 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.680 1.184 -1.590 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.101 1.089 -2.670 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 13.252 0.451 -0.309 0.00 0.00 +0.163 C ATOM 61 C LIG 1 13.535 1.340 0.901 0.00 0.00 +0.041 C ATOM 62 C LIG 1 15.015 1.686 0.950 0.00 0.00 +0.098 C ENDBRANCH 36 60 ENDBRANCH 35 46 ENDBRANCH 1 35 TORSDOF 7