REMARK Name = BDB034953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.768 1.405 0.890 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.832 2.165 1.274 0.00 0.00 +0.126 A ATOM 3 C LIG 1 4.062 1.772 0.776 0.00 0.00 +0.024 A ATOM 4 C LIG 1 4.399 0.618 -0.107 0.00 0.00 +0.148 C ATOM 5 N LIG 1 5.833 0.789 -0.323 0.00 0.00 -0.281 N ATOM 6 C LIG 1 6.354 1.822 0.442 0.00 0.00 +0.248 C ATOM 7 O LIG 1 7.519 2.151 0.562 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 5.220 2.475 1.105 0.00 0.00 +0.045 A ATOM 9 C LIG 1 5.213 3.581 1.930 0.00 0.00 +0.013 A ATOM 10 C LIG 1 3.979 3.990 2.434 0.00 0.00 +0.004 A ATOM 11 C LIG 1 2.798 3.290 2.109 0.00 0.00 +0.046 A BRANCH 5 12 ATOM 12 C LIG 1 6.682 -0.237 -0.913 0.00 0.00 +0.163 C ATOM 13 C LIG 1 6.826 -1.466 0.000 0.00 0.00 +0.240 C ATOM 14 O LIG 1 6.490 -1.500 1.182 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 7.375 -2.580 -0.596 0.00 0.00 -0.255 N ATOM 16 H LIG 1 7.457 -3.388 0.007 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.388 -2.857 -1.939 0.00 0.00 +0.219 C ATOM 18 O LIG 1 7.592 -3.996 -2.348 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 7.166 -1.690 -2.873 0.00 0.00 +0.098 C ATOM 20 C LIG 1 6.183 -0.691 -2.283 0.00 0.00 +0.041 C ENDBRANCH 5 12 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 0.504 1.718 1.470 0.00 0.00 +0.264 C BRANCH 21 26 ATOM 22 C LIG 1 -2.344 0.106 -0.546 0.00 0.00 -0.043 A ATOM 23 C LIG 1 -2.346 -1.201 -0.009 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -1.441 -1.515 1.027 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -0.533 -0.577 1.513 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -0.498 0.707 0.971 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -1.389 1.027 -0.064 0.00 0.00 +0.011 A BRANCH 22 28 ATOM 28 C LIG 1 -3.277 0.543 -1.661 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 -3.904 1.937 -1.515 0.00 0.00 +0.033 C BRANCH 29 30 ATOM 30 C LIG 1 -4.799 2.064 -0.287 0.00 0.00 +0.160 C BRANCH 30 32 ATOM 31 C LIG 1 -6.202 3.583 0.847 0.00 0.00 +0.193 C ATOM 32 O LIG 1 -5.355 3.380 -0.277 0.00 0.00 -0.383 OA ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 22 28 BRANCH 23 33 ATOM 33 C LIG 1 -3.253 -2.327 -0.485 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -4.217 -2.768 0.535 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 -5.180 -1.704 0.887 0.00 0.00 +0.113 C ATOM 36 C LIG 1 -6.465 -2.281 1.499 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -7.193 -3.101 0.573 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -6.350 -3.749 -0.388 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -4.924 -4.001 0.128 0.00 0.00 +0.113 C ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 10