REMARK Name = BDB004314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.876 -0.303 -0.977 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.217 0.779 -1.727 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -1.098 0.196 -2.590 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.085 -0.607 -1.750 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.851 -1.683 -0.957 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.967 -1.066 -0.112 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.435 0.793 -0.835 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.707 0.822 0.539 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -5.658 0.477 1.411 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -4.394 0.113 0.931 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -4.119 0.075 -0.439 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -5.170 0.407 -1.307 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -8.061 1.191 1.153 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -9.121 0.059 1.208 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -9.952 0.049 -0.076 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.652 1.282 -0.276 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -9.909 2.417 -0.092 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -10.474 3.592 -0.592 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -9.806 4.801 -0.443 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -8.581 4.861 0.211 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.021 3.690 0.723 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.679 2.455 0.577 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.591 -1.300 1.635 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.616 -1.655 2.994 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.122 -2.889 3.420 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.590 -3.784 2.495 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.551 -3.445 1.145 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.048 -2.212 0.717 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -10.391 5.921 -0.956 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -9.827 6.685 -0.756 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -7.097 2.067 -2.676 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -7.444 1.067 -1.719 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 0.994 -1.212 -2.680 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.348 -1.417 -2.154 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 3.072 -0.156 -1.896 0.00 0.00 +0.110 C ATOM 36 C LIG 1 4.557 -0.414 -1.537 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.661 -1.330 -0.371 0.00 0.00 -0.318 N ATOM 38 C LIG 1 5.981 -1.394 0.127 0.00 0.00 +0.073 A ATOM 39 C LIG 1 6.927 -0.382 -0.194 0.00 0.00 +0.147 A ATOM 40 O LIG 1 6.662 0.700 -0.998 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 8.222 -0.469 0.288 0.00 0.00 +0.025 A ATOM 42 C LIG 1 9.378 0.447 0.084 0.00 0.00 +0.148 C ATOM 43 N LIG 1 10.460 -0.249 0.770 0.00 0.00 -0.281 N ATOM 44 C LIG 1 10.001 -1.351 1.473 0.00 0.00 +0.248 C ATOM 45 O LIG 1 10.608 -2.062 2.249 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 8.588 -1.519 1.119 0.00 0.00 +0.045 A ATOM 47 C LIG 1 7.703 -2.502 1.503 0.00 0.00 +0.015 A ATOM 48 C LIG 1 6.396 -2.428 1.004 0.00 0.00 +0.027 A ATOM 49 C LIG 1 3.901 -2.584 -0.552 0.00 0.00 +0.121 C ATOM 50 C LIG 1 5.258 0.901 -1.195 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.438 -2.285 -0.971 0.00 0.00 +0.103 C BRANCH 43 52 ATOM 52 C LIG 1 11.757 0.384 0.980 0.00 0.00 +0.163 C ATOM 53 C LIG 1 11.784 1.182 2.293 0.00 0.00 +0.240 C ATOM 54 O LIG 1 10.796 1.736 2.773 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.024 1.356 2.866 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.044 1.911 3.711 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.243 0.961 2.377 0.00 0.00 +0.219 C ATOM 58 O LIG 1 15.286 1.303 2.926 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.234 0.170 1.089 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.931 -0.594 0.921 0.00 0.00 +0.041 C ENDBRANCH 43 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8