REMARK Name = BDB058494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.243 0.610 -0.120 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.279 -0.770 0.046 0.00 0.00 +0.027 A ATOM 3 S LIG 1 1.302 -1.415 0.255 0.00 0.00 -0.091 S ATOM 4 C LIG 1 2.040 0.118 0.116 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.101 1.109 -0.083 0.00 0.00 +0.021 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.750 3.029 -0.714 0.00 0.00 -0.042 A ATOM 7 C LIG 1 -2.696 3.023 -1.643 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -1.555 2.235 -1.444 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -1.438 1.425 -0.313 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -2.469 1.427 0.627 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -3.608 2.214 0.426 0.00 0.00 +0.005 A BRANCH 6 13 ATOM 12 C LIG 1 -6.257 2.954 -0.949 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -5.020 3.877 -0.902 0.00 0.00 -0.013 C ATOM 14 C LIG 1 -5.165 4.863 0.277 0.00 0.00 +0.015 C ATOM 15 C LIG 1 -5.026 4.714 -2.201 0.00 0.00 +0.015 C ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 C LIG 1 -1.416 -1.701 0.032 0.00 0.00 -0.011 A ATOM 17 C LIG 1 -2.252 -1.781 -1.084 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -3.348 -2.651 -1.093 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.647 -3.472 0.010 0.00 0.00 -0.042 A ATOM 20 C LIG 1 -2.798 -3.382 1.124 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -1.701 -2.510 1.136 0.00 0.00 +0.009 A BRANCH 19 22 ATOM 22 C LIG 1 -4.863 -4.414 -0.036 0.00 0.00 -0.013 C ATOM 23 C LIG 1 -6.151 -3.589 -0.247 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -4.702 -5.412 -1.202 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -5.059 -5.245 1.253 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 4 26 ATOM 26 C LIG 1 3.530 0.260 0.213 0.00 0.00 +0.123 C BRANCH 26 27 ATOM 27 N LIG 1 3.882 0.921 1.469 0.00 0.00 -0.312 NA ATOM 28 H LIG 1 3.519 0.368 2.245 0.00 0.00 +0.122 HD BRANCH 27 29 ATOM 29 C LIG 1 5.322 1.123 1.624 0.00 0.00 +0.081 C BRANCH 29 30 ATOM 30 C LIG 1 6.075 -0.161 1.990 0.00 0.00 +0.015 C BRANCH 30 31 ATOM 31 C LIG 1 7.552 0.078 2.322 0.00 0.00 +0.001 C BRANCH 31 32 ATOM 32 C LIG 1 8.395 0.711 1.210 0.00 0.00 +0.001 C BRANCH 32 33 ATOM 33 C LIG 1 8.434 -0.122 -0.075 0.00 0.00 +0.015 C BRANCH 33 34 ATOM 34 C LIG 1 9.319 0.495 -1.161 0.00 0.00 +0.077 C BRANCH 34 35 ATOM 35 N LIG 1 10.720 0.544 -0.762 0.00 0.00 -0.330 NA ATOM 36 H LIG 1 11.058 -0.400 -0.580 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 11.280 0.904 -1.534 0.00 0.00 +0.118 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 13