REMARK Name = BDB033135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.802 -0.783 1.253 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.204 -0.572 -0.104 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.800 -0.993 -0.568 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.752 -2.324 -1.319 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.706 -2.781 -1.475 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.680 -1.682 -1.355 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.207 -0.477 -2.033 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.042 0.093 -1.344 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.442 -1.103 0.931 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.926 -1.174 2.415 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.551 -1.356 2.300 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.880 -2.084 3.222 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.593 -2.666 4.198 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.920 -2.591 4.359 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.560 -1.840 3.446 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.689 -0.436 1.556 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.213 1.668 0.600 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.660 0.940 1.667 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.138 1.641 2.761 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.147 3.040 2.765 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.673 3.736 1.681 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.667 5.074 1.694 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.205 3.065 0.590 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.113 0.629 -0.590 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.756 0.969 -0.576 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.966 0.741 -1.488 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.656 -0.143 -1.726 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.016 -1.528 -1.851 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.586 0.632 -3.043 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.320 -0.260 1.394 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.046 0.940 0.500 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.022 -2.123 -1.775 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.176 -1.209 -1.292 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.178 -1.136 0.138 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.046 -0.107 0.628 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.457 -0.178 0.013 0.00 0.00 +0.102 C ATOM 37 C LIG 1 6.657 -1.487 -0.753 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.535 -1.754 -1.760 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 6.702 0.940 -0.936 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 5.934 1.154 -1.577 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 7.345 2.380 -0.309 0.00 0.00 +0.033 S ATOM 42 O LIG 1 6.578 2.667 0.886 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 7.317 3.301 -1.427 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 9.033 2.006 0.145 0.00 0.00 +0.148 C ATOM 45 C LIG 1 9.970 1.590 -1.013 0.00 0.00 +0.028 C ATOM 46 C LIG 1 11.087 2.358 -0.273 0.00 0.00 +0.004 C ATOM 47 C LIG 1 9.969 3.220 0.354 0.00 0.00 +0.028 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11