REMARK Name = BDB013332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.548 0.641 0.070 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.594 -0.295 0.290 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.625 -0.240 -0.884 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.842 1.160 -1.478 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.185 2.322 -0.723 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.931 2.712 0.565 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.265 1.954 -0.360 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.131 2.832 -0.395 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.265 -1.765 0.588 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.203 -2.651 -0.398 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.411 -4.005 -0.113 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.139 -4.494 1.160 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.392 -6.159 1.510 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.344 -3.644 2.149 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.552 -2.291 1.863 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.961 -0.909 -0.557 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.772 -0.476 0.503 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.980 -1.120 0.780 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.951 -0.577 2.093 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.402 -2.199 0.009 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.610 -2.636 -1.050 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.401 -1.996 -1.332 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.895 0.460 0.727 0.00 0.00 +0.082 C BRANCH 23 25 ATOM 24 C LIG 1 1.155 1.561 2.932 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.827 0.363 2.270 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.808 -0.594 0.002 0.00 0.00 +0.038 C ATOM 27 C LIG 1 3.303 -1.729 0.920 0.00 0.00 +0.012 C BRANCH 26 28 ATOM 28 C LIG 1 4.009 0.035 -0.794 0.00 0.00 +0.065 C ATOM 29 C LIG 1 5.044 0.736 0.094 0.00 0.00 +0.041 C ATOM 30 C LIG 1 3.546 0.992 -1.900 0.00 0.00 +0.041 C BRANCH 28 31 ATOM 31 O LIG 1 4.715 -1.030 -1.457 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 4.108 -1.439 -2.098 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.112 3.571 -1.657 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -2.421 4.033 -2.245 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -3.544 3.822 -1.824 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -2.239 4.787 -3.346 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -3.144 5.051 -3.612 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10