REMARK Name = BDB051687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.274 3.914 -0.634 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.199 2.551 -1.005 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.528 1.329 -0.854 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.283 0.291 -1.316 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.141 -1.050 -1.288 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.419 -1.335 -0.794 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.255 -0.312 -0.345 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.473 0.863 -1.736 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.812 1.018 -0.357 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.428 2.234 -1.564 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.561 3.136 -1.923 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.620 -0.590 0.180 0.00 0.00 +0.244 C ATOM 13 N LIG 1 4.288 -1.647 -0.401 0.00 0.00 -0.311 N ATOM 14 H LIG 1 3.882 -2.100 -1.208 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.097 0.122 1.055 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.641 -2.020 -0.033 0.00 0.00 +0.105 C BRANCH 16 17 ATOM 17 C LIG 1 6.667 -1.555 -1.068 0.00 0.00 +0.023 C BRANCH 17 18 ATOM 18 C LIG 1 7.025 -0.068 -0.975 0.00 0.00 +0.036 C BRANCH 18 19 ATOM 19 C LIG 1 7.969 0.245 0.162 0.00 0.00 -0.047 A ATOM 20 C LIG 1 7.495 0.823 1.346 0.00 0.00 +0.003 A ATOM 21 C LIG 1 8.368 1.101 2.399 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.725 0.806 2.278 0.00 0.00 +0.000 A ATOM 23 C LIG 1 10.209 0.231 1.105 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.336 -0.049 0.052 0.00 0.00 +0.003 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -2.589 0.121 -2.326 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.756 -0.050 -1.383 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -3.585 -0.528 -0.076 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.686 -0.717 0.765 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.986 -0.447 0.318 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -6.158 0.024 -0.991 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.058 0.213 -1.833 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -7.139 -0.632 1.208 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -7.722 -1.887 1.477 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -8.799 -1.989 2.376 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -9.306 -0.854 3.008 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.743 0.391 2.747 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.672 0.500 1.858 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -7.246 -3.121 0.800 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -6.821 -3.233 -0.333 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -7.328 -4.191 1.615 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -6.972 -4.922 1.068 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 10