REMARK Name = BDB014607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.251 -1.348 0.394 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -1.063 -1.636 0.073 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.281 -2.490 -0.428 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.560 -0.500 1.223 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.262 -2.217 -0.387 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 2.646 -1.900 -0.381 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 4.032 -0.625 1.084 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.215 -1.736 0.848 0.00 0.00 +0.147 A ATOM 9 C LIG 1 3.060 -2.697 1.854 0.00 0.00 +0.047 A ATOM 10 C LIG 1 3.671 -2.525 3.099 0.00 0.00 +0.004 A ATOM 11 C LIG 1 4.450 -1.398 3.345 0.00 0.00 +0.002 A ATOM 12 C LIG 1 4.629 -0.446 2.342 0.00 0.00 +0.032 A BRANCH 7 13 ATOM 13 S LIG 1 4.283 0.632 -0.155 0.00 0.00 +0.064 S ATOM 14 O LIG 1 3.089 0.766 -0.965 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 4.851 1.793 0.506 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 N LIG 1 5.518 -0.012 -1.131 0.00 0.00 -0.178 NA ATOM 17 C LIG 1 5.170 -1.117 -2.035 0.00 0.00 +0.131 C BRANCH 16 18 ATOM 18 C LIG 1 6.881 -0.104 -0.550 0.00 0.00 +0.124 C BRANCH 18 19 ATOM 19 C LIG 1 7.828 0.904 -1.234 0.00 0.00 +0.097 C BRANCH 19 21 ATOM 20 C LIG 1 6.908 2.893 -2.272 0.00 0.00 +0.101 C ATOM 21 N LIG 1 7.444 2.312 -1.046 0.00 0.00 -0.318 NA ATOM 22 H LIG 1 6.698 2.365 -0.337 0.00 0.00 +0.122 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 13 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 -2.179 -1.040 0.793 0.00 0.00 +0.136 C BRANCH 23 24 ATOM 24 C LIG 1 -3.464 -1.140 -0.041 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -3.646 -2.518 -0.429 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -4.426 -2.544 -1.012 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.710 -0.662 0.738 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -4.661 0.727 1.223 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.685 1.732 0.144 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.034 1.905 -0.523 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.221 1.589 0.164 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.460 1.789 -0.461 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.522 2.318 -1.749 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.349 2.646 -2.426 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.162 0.973 1.540 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -6.111 2.445 -1.815 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.757 1.023 2.164 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 13