REMARK Name = BDB033293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.664 -0.579 2.475 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.313 -0.906 2.530 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.685 -1.025 3.723 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -2.402 -0.781 4.830 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.692 -0.425 4.875 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.294 -0.321 3.677 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.550 -1.156 1.372 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.709 -0.571 0.070 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.247 -0.971 -0.220 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.061 -2.304 -0.945 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.419 -2.714 -0.895 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.350 -1.579 -0.736 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.883 -0.408 -1.482 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.568 0.133 -0.901 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.115 -1.057 1.322 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.722 -1.994 -1.094 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.873 -1.003 -0.774 0.00 0.00 +0.132 C ATOM 18 O LIG 1 4.935 0.030 -1.761 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.150 0.788 -1.701 0.00 0.00 +0.180 C ATOM 20 C LIG 1 6.564 1.192 -0.271 0.00 0.00 +0.103 C ATOM 21 C LIG 1 5.400 1.007 0.704 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.799 -0.398 0.636 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.720 0.403 0.245 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 7.554 -0.602 0.286 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 9.202 0.653 -0.496 0.00 0.00 +0.097 S ATOM 26 O LIG 1 9.333 -0.360 -1.514 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 9.366 2.059 -0.769 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.185 0.231 0.803 0.00 0.00 -0.167 NA ATOM 29 C LIG 1 11.680 0.222 0.707 0.00 0.00 +0.112 C ATOM 30 C LIG 1 11.757 1.409 1.677 0.00 0.00 +0.034 C ATOM 31 C LIG 1 10.308 1.060 2.045 0.00 0.00 +0.112 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 32 ATOM 32 O LIG 1 -4.360 -0.424 1.312 0.00 0.00 -0.450 OA BRANCH 32 34 ATOM 33 C LIG 1 -5.581 -1.340 -0.494 0.00 0.00 +0.082 A ATOM 34 C LIG 1 -5.004 -1.520 0.775 0.00 0.00 +0.141 A ATOM 35 C LIG 1 -5.117 -2.771 1.395 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -5.792 -3.812 0.748 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -6.342 -3.609 -0.515 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -6.978 -4.617 -1.125 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -6.239 -2.382 -1.152 0.00 0.00 +0.055 A BRANCH 33 41 ATOM 40 N LIG 1 -6.283 1.007 -0.883 0.00 0.00 -0.290 N ATOM 41 C LIG 1 -5.432 -0.058 -1.203 0.00 0.00 +0.251 C ATOM 42 O LIG 1 -4.541 -0.012 -2.046 0.00 0.00 -0.270 OA BRANCH 40 43 ATOM 43 C LIG 1 -6.055 2.313 -1.525 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -4.676 2.938 -1.331 0.00 0.00 +0.182 C ATOM 45 O LIG 1 -4.538 3.928 -2.368 0.00 0.00 -0.378 OA ATOM 46 C LIG 1 -5.528 3.666 -3.375 0.00 0.00 +0.162 C ATOM 47 C LIG 1 -6.204 2.352 -3.033 0.00 0.00 +0.053 C ENDBRANCH 40 43 BRANCH 40 49 ATOM 48 C LIG 1 -8.765 1.116 -0.680 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -7.436 0.879 0.040 0.00 0.00 +0.071 C ATOM 50 C LIG 1 -7.290 1.782 1.268 0.00 0.00 +0.028 C ENDBRANCH 40 49 ENDBRANCH 33 41 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 11