REMARK Name = BDB052578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.127 -0.036 -0.059 0.00 0.00 +0.218 A ATOM 2 N LIG 1 -0.654 0.982 -0.415 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -1.979 0.745 -0.507 0.00 0.00 +0.118 A ATOM 4 C LIG 1 -2.533 -0.495 -0.253 0.00 0.00 +0.130 A ATOM 5 C LIG 1 -1.650 -1.508 0.090 0.00 0.00 +0.139 A ATOM 6 N LIG 1 -0.327 -1.269 0.189 0.00 0.00 -0.199 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 1.479 0.256 0.045 0.00 0.00 -0.313 N ATOM 8 H LIG 1 1.614 1.126 -0.460 0.00 0.00 +0.149 HD BRANCH 7 9 ATOM 9 C LIG 1 2.370 -0.832 -0.316 0.00 0.00 +0.104 C BRANCH 9 10 ATOM 10 C LIG 1 3.832 -0.385 -0.204 0.00 0.00 +0.019 C BRANCH 10 11 ATOM 11 C LIG 1 4.232 0.616 -1.294 0.00 0.00 +0.002 C BRANCH 11 12 ATOM 12 C LIG 1 5.734 0.920 -1.318 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 6.221 1.669 -0.075 0.00 0.00 -0.000 C BRANCH 13 15 ATOM 14 C LIG 1 8.116 2.975 -1.183 0.00 0.00 +0.004 C ATOM 15 C LIG 1 7.720 1.980 -0.104 0.00 0.00 -0.003 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 C LIG 1 -3.980 -0.716 -0.296 0.00 0.00 +0.343 C ATOM 17 O LIG 1 -4.833 -0.052 0.261 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 -4.297 -1.770 -1.076 0.00 0.00 -0.477 OA ATOM 19 H LIG 1 -5.278 -1.799 -1.044 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 4 16 BRANCH 5 20 ATOM 20 N LIG 1 -2.125 -2.788 0.429 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.818 -3.091 -0.258 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -1.101 -3.803 0.641 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 C LIG 1 -1.777 -5.133 0.881 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -1.786 -6.124 -0.111 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.425 -7.345 0.114 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.065 -7.585 1.329 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.071 -6.604 2.319 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.433 -5.383 2.096 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 5 20 BRANCH 3 29 ATOM 29 S LIG 1 -2.920 2.155 -1.063 0.00 0.00 -0.100 S BRANCH 29 30 ATOM 30 C LIG 1 -3.042 3.013 0.535 0.00 0.00 +0.111 C BRANCH 30 31 ATOM 31 C LIG 1 -3.980 4.191 0.458 0.00 0.00 -0.037 A ATOM 32 C LIG 1 -3.496 5.474 0.168 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.371 6.559 0.089 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.737 6.371 0.294 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.231 5.098 0.574 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.358 4.012 0.653 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 15