REMARK Name = BDB043639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.687 1.032 1.202 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -1.639 1.978 1.570 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.744 0.675 0.262 0.00 0.00 +0.215 C ATOM 4 O LIG 1 -0.852 -0.302 -0.472 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.457 1.600 0.255 0.00 0.00 +0.114 C BRANCH 5 6 ATOM 6 C LIG 1 1.291 1.430 -1.006 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 N LIG 1 2.034 0.187 -1.022 0.00 0.00 -0.313 N ATOM 8 H LIG 1 1.562 -0.628 -1.400 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.292 0.069 -0.480 0.00 0.00 +0.234 C ATOM 10 O LIG 1 3.860 0.994 0.101 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 3.918 -1.333 -0.598 0.00 0.00 +0.165 C BRANCH 11 12 ATOM 12 N LIG 1 5.368 -1.147 -0.684 0.00 0.00 -0.288 N ATOM 13 H LIG 1 5.726 -0.532 0.035 0.00 0.00 +0.151 HD ATOM 14 C LIG 1 5.918 -0.842 -1.905 0.00 0.00 +0.303 C ATOM 15 N LIG 1 7.275 -0.541 -1.858 0.00 0.00 -0.286 N ATOM 16 C LIG 1 8.175 -1.120 -0.858 0.00 0.00 +0.111 C ATOM 17 C LIG 1 9.359 -0.204 -0.577 0.00 0.00 +0.041 C ATOM 18 C LIG 1 10.072 0.188 -1.876 0.00 0.00 +0.079 C ATOM 19 C LIG 1 9.081 0.798 -2.866 0.00 0.00 +0.041 C ATOM 20 C LIG 1 7.907 -0.141 -3.111 0.00 0.00 +0.111 C ATOM 21 O LIG 1 5.252 -0.802 -2.934 0.00 0.00 -0.253 OA BRANCH 18 22 ATOM 22 N LIG 1 11.155 1.118 -1.605 0.00 0.00 -0.278 N ATOM 23 H LIG 1 10.950 2.088 -1.411 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 12.389 0.710 -1.194 0.00 0.00 +0.401 C ATOM 25 O LIG 1 12.774 -0.447 -1.174 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 13.092 1.797 -0.802 0.00 0.00 -0.445 OA BRANCH 26 27 ATOM 27 C LIG 1 14.455 1.664 -0.321 0.00 0.00 +0.107 C ATOM 28 C LIG 1 14.884 3.096 0.034 0.00 0.00 +0.055 C ATOM 29 C LIG 1 15.380 1.132 -1.421 0.00 0.00 +0.055 C ATOM 30 C LIG 1 14.521 0.804 0.947 0.00 0.00 +0.055 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 18 22 ENDBRANCH 11 12 BRANCH 11 31 ATOM 31 C LIG 1 3.506 -2.144 0.638 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 3.885 -3.604 0.536 0.00 0.00 -0.045 A ATOM 33 C LIG 1 5.094 -4.065 1.074 0.00 0.00 +0.004 A ATOM 34 C LIG 1 5.452 -5.410 0.962 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.606 -6.306 0.310 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.403 -5.858 -0.231 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.042 -4.513 -0.120 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 11 31 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 38 ATOM 38 C LIG 1 -3.013 0.407 1.261 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 C LIG 1 -3.989 1.368 1.994 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 -3.879 2.683 1.418 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -4.174 2.599 0.485 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -5.459 0.942 2.017 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 -7.314 0.236 0.632 0.00 0.00 -0.304 N ATOM 44 H LIG 1 -7.861 0.384 1.475 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -6.065 0.822 0.634 0.00 0.00 +0.216 C ATOM 46 O LIG 1 -5.502 1.217 -0.383 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 -8.093 0.196 -0.610 0.00 0.00 +0.162 C BRANCH 47 48 ATOM 48 C LIG 1 -8.841 1.546 -0.724 0.00 0.00 +0.234 C ATOM 49 N LIG 1 -9.111 1.951 -2.014 0.00 0.00 -0.310 N ATOM 50 H LIG 1 -8.585 1.514 -2.761 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -9.203 2.179 0.267 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -9.627 3.282 -2.283 0.00 0.00 +0.144 C BRANCH 52 53 ATOM 53 C LIG 1 -11.119 3.415 -2.275 0.00 0.00 +0.027 A ATOM 54 C LIG 1 -11.736 4.632 -2.514 0.00 0.00 +0.124 A ATOM 55 N LIG 1 -13.067 4.786 -2.593 0.00 0.00 -0.218 NA ATOM 56 C LIG 1 -13.822 3.691 -2.395 0.00 0.00 +0.128 A ATOM 57 C LIG 1 -15.306 3.839 -2.519 0.00 0.00 +0.088 C ATOM 58 N LIG 1 -13.335 2.466 -2.146 0.00 0.00 -0.240 NA ATOM 59 C LIG 1 -11.992 2.362 -2.091 0.00 0.00 +0.121 A BRANCH 54 60 ATOM 60 N LIG 1 -10.997 5.800 -2.726 0.00 0.00 -0.343 N ATOM 61 H LIG 1 -11.677 6.547 -2.859 0.00 0.00 +0.144 HD ATOM 62 H LIG 1 -10.396 6.007 -1.934 0.00 0.00 +0.144 HD ENDBRANCH 54 60 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 63 ATOM 63 C LIG 1 -9.030 -1.036 -0.633 0.00 0.00 +0.015 C ATOM 64 C LIG 1 -10.179 -0.927 0.380 0.00 0.00 +0.010 C BRANCH 63 66 ATOM 65 C LIG 1 -8.564 -1.688 -3.076 0.00 0.00 +0.004 C ATOM 66 C LIG 1 -9.614 -1.358 -2.025 0.00 0.00 +0.002 C ENDBRANCH 63 66 ENDBRANCH 47 63 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 38 39 BRANCH 38 67 ATOM 67 C LIG 1 -2.973 -1.029 1.831 0.00 0.00 +0.028 C BRANCH 67 68 ATOM 68 C LIG 1 -2.776 -1.195 3.359 0.00 0.00 -0.009 C ATOM 69 C LIG 1 -1.442 -0.657 3.900 0.00 0.00 +0.003 C ATOM 70 C LIG 1 -0.240 -1.490 3.459 0.00 0.00 +0.000 C ATOM 71 C LIG 1 -0.408 -2.956 3.846 0.00 0.00 +0.000 C ATOM 72 C LIG 1 -1.726 -3.535 3.340 0.00 0.00 +0.000 C ATOM 73 C LIG 1 -2.922 -2.679 3.759 0.00 0.00 +0.003 C ENDBRANCH 67 68 ENDBRANCH 38 67 ENDBRANCH 1 38 TORSDOF 24