REMARK Name = BDB064631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.489 0.424 1.501 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.529 0.071 2.356 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.000 -0.823 2.255 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.994 1.547 1.517 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.352 -0.558 0.317 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.110 -0.306 -0.213 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.894 -0.684 0.499 0.00 0.00 +0.164 C ATOM 8 C LIG 1 0.145 -0.827 -0.607 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -0.270 0.246 -1.610 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -1.802 0.229 -1.528 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.474 -1.186 1.372 0.00 0.00 -0.274 OA BRANCH 5 15 ATOM 12 C LIG 1 -6.487 -2.939 -1.968 0.00 0.00 +0.109 C ATOM 13 C LIG 1 -5.408 -1.908 -1.768 0.00 0.00 +0.213 C ATOM 14 N LIG 1 -5.556 -1.066 -0.694 0.00 0.00 -0.290 N ATOM 15 C LIG 1 -4.585 -0.005 -0.436 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -5.345 0.983 0.457 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -6.356 0.106 1.192 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -6.728 -0.945 0.155 0.00 0.00 +0.108 C ATOM 19 O LIG 1 -4.457 -1.824 -2.539 0.00 0.00 -0.276 OA ENDBRANCH 5 15 BRANCH 9 20 ATOM 20 O LIG 1 0.231 -0.076 -2.899 0.00 0.00 -0.390 OA ATOM 21 H LIG 1 -0.241 0.472 -3.549 0.00 0.00 +0.210 HD ENDBRANCH 9 20 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 1.106 1.004 3.317 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C LIG 1 1.890 0.202 4.369 0.00 0.00 +0.231 C ATOM 24 O LIG 1 2.235 -0.969 4.215 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.227 0.873 5.509 0.00 0.00 -0.328 N ATOM 26 H LIG 1 2.656 0.318 6.243 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 1.728 1.708 5.796 0.00 0.00 +0.145 HD ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 1.977 2.106 2.677 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 2.890 1.641 1.562 0.00 0.00 -0.045 A ATOM 30 C LIG 1 3.999 0.831 1.817 0.00 0.00 +0.004 A ATOM 31 C LIG 1 4.794 0.360 0.766 0.00 0.00 +0.009 A ATOM 32 C LIG 1 4.508 0.691 -0.566 0.00 0.00 -0.018 A ATOM 33 C LIG 1 3.413 1.531 -0.809 0.00 0.00 +0.009 A ATOM 34 C LIG 1 2.618 2.005 0.238 0.00 0.00 +0.004 A BRANCH 32 35 ATOM 35 C LIG 1 5.322 0.165 -1.675 0.00 0.00 -0.018 A ATOM 36 C LIG 1 4.724 -0.522 -2.746 0.00 0.00 +0.008 A ATOM 37 C LIG 1 5.494 -1.028 -3.798 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.875 -0.857 -3.793 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.487 -0.176 -2.744 0.00 0.00 +0.001 A ATOM 40 C LIG 1 6.716 0.330 -1.694 0.00 0.00 +0.008 A ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 2 22 TORSDOF 8