REMARK Name = BDB054417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.264 -1.165 1.448 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.178 -1.772 2.093 0.00 0.00 +0.009 A ATOM 3 C LIG 1 1.023 -2.000 1.411 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.156 -1.620 0.077 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.077 -1.014 -0.569 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.123 -0.785 0.108 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.559 -0.917 2.186 0.00 0.00 +0.146 C BRANCH 7 9 ATOM 8 C LIG 1 -4.733 -1.096 0.957 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -3.666 -1.681 1.621 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -5.726 -1.727 0.606 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -4.540 0.264 0.726 0.00 0.00 -0.411 OA BRANCH 11 15 ATOM 12 C LIG 1 -7.561 2.415 -1.214 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -7.830 1.804 0.014 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -6.835 1.072 0.668 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -5.580 0.942 0.077 0.00 0.00 +0.133 A ATOM 16 C LIG 1 -5.289 1.561 -1.134 0.00 0.00 +0.050 A ATOM 17 C LIG 1 -6.286 2.292 -1.780 0.00 0.00 +0.049 A BRANCH 12 19 ATOM 18 C LIG 1 -9.767 3.269 -1.450 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -8.441 3.158 -1.953 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 8 11 BRANCH 9 20 ATOM 20 C LIG 1 -3.761 -3.104 1.946 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 -4.465 -3.399 3.265 0.00 0.00 +0.322 C ATOM 22 O LIG 1 -4.662 -4.514 3.725 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 O LIG 1 -4.861 -2.311 3.957 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -5.322 -2.685 4.737 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 9 20 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 O LIG 1 2.269 -1.782 -0.700 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 3.413 -2.388 -0.089 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 4.545 -2.439 -1.113 0.00 0.00 +0.100 C BRANCH 27 28 ATOM 28 C LIG 1 5.157 -1.101 -1.339 0.00 0.00 +0.089 A ATOM 29 C LIG 1 4.735 -0.065 -2.145 0.00 0.00 +0.154 A ATOM 30 O LIG 1 5.627 0.965 -2.005 0.00 0.00 -0.438 OA ATOM 31 C LIG 1 6.555 0.491 -1.111 0.00 0.00 +0.228 A ATOM 32 N LIG 1 6.312 -0.734 -0.685 0.00 0.00 -0.214 NA BRANCH 31 33 ATOM 33 C LIG 1 7.654 1.389 -0.762 0.00 0.00 +0.037 A ATOM 34 C LIG 1 8.645 0.954 0.132 0.00 0.00 +0.013 A ATOM 35 C LIG 1 9.707 1.789 0.486 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.793 3.072 -0.049 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.818 3.520 -0.938 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.755 2.684 -1.292 0.00 0.00 +0.013 A ENDBRANCH 31 33 BRANCH 29 39 ATOM 39 C LIG 1 3.588 0.152 -3.048 0.00 0.00 +0.232 C BRANCH 39 40 ATOM 40 O LIG 1 4.091 0.640 -4.288 0.00 0.00 -0.387 OA ATOM 41 H LIG 1 4.737 1.333 -4.064 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 15