REMARK Name = BDB007598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.006 -1.674 -1.104 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.410 -0.631 -0.294 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.163 0.204 -0.284 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.770 -2.539 -1.517 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.776 -1.147 -1.069 0.00 0.00 +0.028 A ATOM 6 C LIG 1 2.424 -1.120 -0.691 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.427 -1.681 -1.503 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.778 -2.283 -2.714 0.00 0.00 +0.013 A ATOM 9 C LIG 1 3.107 -2.284 -3.123 0.00 0.00 +0.003 A ATOM 10 C LIG 1 4.091 -1.705 -2.313 0.00 0.00 +0.023 A BRANCH 5 11 ATOM 11 N LIG 1 4.707 -0.522 -0.244 0.00 0.00 -0.339 N ATOM 12 H LIG 1 4.397 -0.402 0.717 0.00 0.00 +0.146 HD BRANCH 11 17 ATOM 13 C LIG 1 7.862 0.884 3.324 0.00 0.00 +0.109 C ATOM 14 C LIG 1 7.604 1.659 2.057 0.00 0.00 +0.213 C ATOM 15 N LIG 1 7.168 0.931 0.977 0.00 0.00 -0.300 N ATOM 16 C LIG 1 6.899 -0.500 0.925 0.00 0.00 +0.130 C ATOM 17 C LIG 1 6.153 -0.719 -0.407 0.00 0.00 +0.089 C ATOM 18 C LIG 1 6.733 0.398 -1.278 0.00 0.00 +0.042 C ATOM 19 C LIG 1 6.892 1.559 -0.303 0.00 0.00 +0.109 C ATOM 20 O LIG 1 7.775 2.876 2.012 0.00 0.00 -0.276 OA ENDBRANCH 11 17 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 -1.822 -0.425 -0.007 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 C LIG 1 -2.515 0.340 -1.141 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 -2.041 1.701 -1.137 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 -2.735 2.201 -0.656 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -4.061 0.347 -1.058 0.00 0.00 +0.117 C BRANCH 25 26 ATOM 26 N LIG 1 -4.591 1.336 -0.085 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 -5.957 1.763 -0.462 0.00 0.00 +0.120 C ATOM 28 C LIG 1 -7.049 0.874 0.078 0.00 0.00 -0.030 A ATOM 29 C LIG 1 -6.975 0.522 1.436 0.00 0.00 -0.042 A ATOM 30 C LIG 1 -7.989 -0.234 2.023 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -9.070 -0.655 1.248 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.143 -0.314 -0.104 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.772 1.016 2.191 0.00 0.00 +0.051 C ATOM 34 C LIG 1 -8.137 0.456 -0.690 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -4.517 0.835 1.313 0.00 0.00 +0.089 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 8