REMARK Name = BDB060258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.480 3.360 -0.092 0.00 0.00 +0.159 C ATOM 2 C LIG 1 2.909 3.801 -0.457 0.00 0.00 +0.234 C ATOM 3 O LIG 1 3.373 4.865 -0.036 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 3.639 3.042 -1.325 0.00 0.00 -0.302 N ATOM 5 H LIG 1 4.538 3.488 -1.513 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 3.764 1.573 -1.226 0.00 0.00 +0.170 C ATOM 7 C LIG 1 5.284 1.295 -1.095 0.00 0.00 +0.237 C ATOM 8 O LIG 1 6.093 2.164 -1.446 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 5.718 0.085 -0.619 0.00 0.00 -0.286 N ATOM 10 C LIG 1 4.937 -1.083 -0.192 0.00 0.00 +0.165 C ATOM 11 C LIG 1 5.959 -2.227 -0.237 0.00 0.00 +0.070 C ATOM 12 C LIG 1 7.263 -1.546 0.136 0.00 0.00 +0.186 C ATOM 13 F LIG 1 7.308 -1.418 1.489 0.00 0.00 -0.244 F ATOM 14 C LIG 1 4.348 -0.903 1.229 0.00 0.00 +0.234 C ATOM 15 O LIG 1 4.526 0.112 1.901 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 3.570 -1.909 1.746 0.00 0.00 -0.302 N ATOM 17 H LIG 1 3.282 -1.690 2.701 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 2.542 -2.629 0.990 0.00 0.00 +0.159 C ATOM 19 C LIG 1 1.270 -2.736 1.863 0.00 0.00 +0.234 C ATOM 20 O LIG 1 1.333 -2.680 3.092 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 0.061 -2.935 1.262 0.00 0.00 -0.300 N ATOM 22 H LIG 1 -0.712 -3.092 1.907 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -0.266 -2.655 -0.140 0.00 0.00 +0.187 C ATOM 24 C LIG 1 -0.451 -1.137 -0.365 0.00 0.00 +0.236 C ATOM 25 O LIG 1 0.165 -0.572 -1.278 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -1.336 -0.377 0.343 0.00 0.00 -0.305 N ATOM 27 H LIG 1 -1.200 0.597 0.087 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -1.735 -0.539 1.734 0.00 0.00 +0.200 C ATOM 29 C LIG 1 -2.833 -1.573 1.971 0.00 0.00 +0.231 C ATOM 30 O LIG 1 -2.581 -2.646 2.517 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 -4.110 -1.309 1.567 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -4.788 -2.019 1.835 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -4.594 -0.240 0.693 0.00 0.00 +0.159 C ATOM 34 C LIG 1 -6.011 0.165 1.146 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -6.832 -0.685 1.497 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 -6.388 1.476 1.080 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -7.351 1.626 1.384 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -5.519 2.654 1.203 0.00 0.00 +0.160 C ATOM 39 C LIG 1 -5.064 3.161 -0.171 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -3.869 4.106 -0.074 0.00 0.00 +0.106 C ATOM 41 N LIG 1 -3.272 4.337 -1.377 0.00 0.00 -0.315 N ATOM 42 H LIG 1 -3.847 4.763 -2.099 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -1.938 4.405 -1.683 0.00 0.00 +0.213 C ATOM 44 O LIG 1 -1.595 4.855 -2.773 0.00 0.00 -0.276 OA ATOM 45 C LIG 1 -0.960 3.883 -0.651 0.00 0.00 +0.098 C ATOM 46 C LIG 1 7.148 -0.174 -0.506 0.00 0.00 +0.145 C ATOM 47 C LIG 1 0.501 4.038 -1.063 0.00 0.00 +0.041 C ENDROOT BRANCH 1 50 ATOM 48 C LIG 1 0.589 3.613 3.599 0.00 0.00 +0.109 C ATOM 49 C LIG 1 0.516 3.093 2.189 0.00 0.00 +0.211 C ATOM 50 N LIG 1 1.290 3.780 1.294 0.00 0.00 -0.304 N ATOM 51 H LIG 1 1.916 4.515 1.621 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 -0.219 2.159 1.876 0.00 0.00 -0.276 OA ENDBRANCH 1 50 BRANCH 38 53 ATOM 53 C LIG 1 -6.331 3.729 1.951 0.00 0.00 +0.231 C ATOM 54 O LIG 1 -7.559 3.726 1.998 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 -5.617 4.725 2.553 0.00 0.00 -0.328 N ATOM 56 H LIG 1 -6.171 5.367 3.113 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 -4.676 4.565 2.888 0.00 0.00 +0.145 HD ENDBRANCH 38 53 BRANCH 23 58 ATOM 58 C LIG 1 -1.468 -3.474 -0.648 0.00 0.00 +0.141 C ATOM 59 C LIG 1 -1.661 -3.345 -2.157 0.00 0.00 +0.040 C BRANCH 58 60 ATOM 60 O LIG 1 -1.233 -4.861 -0.361 0.00 0.00 -0.390 OA ATOM 61 H LIG 1 -2.005 -5.363 -0.675 0.00 0.00 +0.210 HD ENDBRANCH 58 60 ENDBRANCH 23 58 BRANCH 6 62 ATOM 62 C LIG 1 3.102 0.892 -2.417 0.00 0.00 +0.152 C BRANCH 62 63 ATOM 63 C LIG 1 4.061 0.613 -3.535 0.00 0.00 +0.307 C ATOM 64 O LIG 1 4.710 -0.411 -3.665 0.00 0.00 -0.251 OA BRANCH 63 65 ATOM 65 O LIG 1 4.178 1.636 -4.396 0.00 0.00 -0.481 OA ATOM 66 H LIG 1 4.860 1.360 -5.044 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 6 62 BRANCH 18 67 ATOM 67 C LIG 1 2.986 -4.022 0.531 0.00 0.00 +0.043 C BRANCH 67 68 ATOM 68 C LIG 1 3.473 -4.924 1.669 0.00 0.00 +0.123 C BRANCH 68 69 ATOM 69 C LIG 1 3.946 -6.248 1.135 0.00 0.00 +0.305 C ATOM 70 O LIG 1 4.309 -6.492 -0.004 0.00 0.00 -0.251 OA BRANCH 69 71 ATOM 71 O LIG 1 3.973 -7.202 2.084 0.00 0.00 -0.481 OA ATOM 72 H LIG 1 4.304 -8.000 1.621 0.00 0.00 +0.295 HD ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 18 67 BRANCH 33 73 ATOM 73 C LIG 1 -4.619 -0.694 -0.777 0.00 0.00 +0.043 C BRANCH 73 74 ATOM 74 C LIG 1 -5.544 -1.887 -1.056 0.00 0.00 +0.123 C BRANCH 74 75 ATOM 75 C LIG 1 -5.357 -2.423 -2.454 0.00 0.00 +0.305 C ATOM 76 O LIG 1 -4.553 -1.997 -3.267 0.00 0.00 -0.251 OA BRANCH 75 77 ATOM 77 O LIG 1 -6.171 -3.469 -2.717 0.00 0.00 -0.481 OA ATOM 78 H LIG 1 -6.793 -3.681 -1.993 0.00 0.00 +0.295 HD ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 33 73 TORSDOF 15