REMARK Name = BDB047648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.125 -1.341 -1.502 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.389 -0.335 -0.862 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.991 -0.532 -0.655 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.572 -1.718 -1.109 0.00 0.00 +0.048 A ATOM 5 N LIG 1 2.909 -1.666 -0.787 0.00 0.00 -0.354 N ATOM 6 H LIG 1 3.579 -2.390 -1.000 0.00 0.00 +0.166 HD ATOM 7 C LIG 1 3.215 -0.491 -0.146 0.00 0.00 +0.051 A ATOM 8 C LIG 1 4.432 -0.012 0.355 0.00 0.00 -0.020 A ATOM 9 C LIG 1 5.794 -0.648 0.386 0.00 0.00 +0.038 C ATOM 10 C LIG 1 6.685 0.571 0.664 0.00 0.00 +0.009 C ATOM 11 C LIG 1 5.838 1.564 1.474 0.00 0.00 +0.036 C ATOM 12 C LIG 1 4.466 1.243 0.979 0.00 0.00 -0.030 A ATOM 13 C LIG 1 3.308 1.970 1.093 0.00 0.00 +0.045 A ATOM 14 C LIG 1 3.073 3.281 1.709 0.00 0.00 +0.245 C ATOM 15 O LIG 1 3.899 3.984 2.255 0.00 0.00 -0.270 OA ATOM 16 N LIG 1 1.733 3.559 1.552 0.00 0.00 -0.307 N ATOM 17 H LIG 1 1.334 4.422 1.894 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 1.017 2.518 0.857 0.00 0.00 +0.141 C ATOM 19 C LIG 1 2.086 1.502 0.587 0.00 0.00 -0.008 A ATOM 20 C LIG 1 0.848 -2.721 -1.769 0.00 0.00 +0.027 A ATOM 21 C LIG 1 2.026 0.246 -0.047 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -0.519 -2.509 -1.965 0.00 0.00 +0.015 A ENDROOT BRANCH 1 25 ATOM 23 C LIG 1 -3.132 -2.651 0.183 0.00 0.00 +0.132 C ATOM 24 N LIG 1 -3.481 -1.885 -1.009 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -2.566 -1.119 -1.728 0.00 0.00 +0.247 C ATOM 26 O LIG 1 -2.882 -0.252 -2.539 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.900 -1.562 -1.174 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 -5.399 -0.536 -0.175 0.00 0.00 +0.059 A ATOM 29 N LIG 1 -5.946 -1.004 0.978 0.00 0.00 -0.258 NA ATOM 30 C LIG 1 -6.372 -0.089 1.877 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -6.273 1.279 1.692 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -5.702 1.743 0.514 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -5.256 0.826 -0.434 0.00 0.00 +0.025 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 25 TORSDOF 3