REMARK Name = BDB041622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.915 -1.427 0.617 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.488 -0.997 -0.753 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.035 -1.160 -0.808 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.734 -0.329 -1.401 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.577 -2.354 -0.284 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.730 -3.156 0.493 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.916 -4.449 0.981 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.076 -4.681 2.032 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.185 -3.690 1.973 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.514 -2.738 0.994 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.777 -0.920 1.485 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.380 -0.792 1.447 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.404 -1.607 0.610 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.246 -2.541 -0.214 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.636 -2.667 -0.191 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.397 -1.860 0.652 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.605 -0.027 2.369 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.996 1.976 2.188 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.067 1.129 1.642 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.826 1.219 0.665 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.455 1.867 3.319 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.537 3.862 0.701 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.452 3.051 1.262 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.942 3.222 1.139 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.517 2.274 0.178 0.00 0.00 -0.290 NA ATOM 26 C LIG 1 7.989 2.110 0.306 0.00 0.00 +0.085 C ATOM 27 C LIG 1 8.777 3.388 -0.043 0.00 0.00 +0.179 C ATOM 28 O LIG 1 8.567 3.550 -1.473 0.00 0.00 -0.374 OA ATOM 29 C LIG 1 7.729 2.415 -1.832 0.00 0.00 +0.134 C ATOM 30 C LIG 1 8.260 1.302 -0.951 0.00 0.00 +0.054 C ATOM 31 C LIG 1 6.331 2.678 -1.241 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.675 -5.531 0.452 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.966 -6.632 1.273 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.677 -7.720 0.763 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.084 -7.725 -0.571 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.773 -6.647 -1.399 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.063 -5.554 -0.895 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.097 0.340 -1.237 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -2.284 0.491 -2.220 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.176 1.468 -0.447 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.418 1.451 0.753 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -1.981 2.773 -1.141 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -2.559 3.920 -0.577 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -2.401 5.177 -1.184 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -1.656 5.267 -2.371 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -1.065 4.130 -2.928 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -1.221 2.886 -2.313 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -3.051 6.399 -0.580 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -2.520 7.569 -1.035 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.383 6.465 -0.853 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -2.940 6.443 0.776 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -6.042 -2.453 -0.247 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.634 -1.682 0.927 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11