REMARK Name = BDB040660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.406 -3.287 2.067 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -1.963 -2.168 2.256 0.00 0.00 +0.310 C ATOM 3 N LIG 1 -2.638 -0.987 2.210 0.00 0.00 -0.215 N ATOM 4 C LIG 1 -1.780 0.068 2.367 0.00 0.00 +0.251 C ATOM 5 O LIG 1 -2.097 1.250 2.345 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -0.368 -0.501 2.523 0.00 0.00 +0.138 C ATOM 7 C LIG 1 0.586 -0.150 1.416 0.00 0.00 -0.012 A ATOM 8 C LIG 1 1.853 0.133 1.938 0.00 0.00 -0.041 A ATOM 9 C LIG 1 2.919 0.451 1.109 0.00 0.00 +0.012 A ATOM 10 C LIG 1 2.712 0.496 -0.279 0.00 0.00 -0.015 A ATOM 11 C LIG 1 1.431 0.209 -0.795 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.867 -0.013 3.429 0.00 0.00 +0.038 C ATOM 13 C LIG 1 0.365 -0.124 0.048 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.367 0.024 3.764 0.00 0.00 +0.045 C ATOM 15 N LIG 1 -0.644 -1.911 2.566 0.00 0.00 -0.281 N ATOM 16 H LIG 1 0.043 -2.638 2.414 0.00 0.00 +0.152 HD ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 3.795 0.836 -1.186 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.128 0.545 -0.981 0.00 0.00 +0.117 A ATOM 19 N LIG 1 5.804 1.016 -2.077 0.00 0.00 -0.265 N ATOM 20 N LIG 1 4.994 1.594 -2.983 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 3.779 1.481 -2.443 0.00 0.00 +0.142 A BRANCH 19 22 ATOM 22 C LIG 1 7.253 0.928 -2.318 0.00 0.00 +0.135 C ATOM 23 C LIG 1 8.135 1.342 -1.126 0.00 0.00 +0.113 C ATOM 24 N LIG 1 9.016 0.188 -1.453 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 7.856 -0.473 -2.111 0.00 0.00 +0.113 C BRANCH 24 26 ATOM 26 C LIG 1 9.429 -0.534 -0.241 0.00 0.00 +0.108 C ATOM 27 C LIG 1 10.677 0.125 0.366 0.00 0.00 +0.181 C ATOM 28 O LIG 1 11.392 -1.142 0.329 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 10.405 -1.663 -0.605 0.00 0.00 +0.181 C ENDBRANCH 24 26 ENDBRANCH 19 22 ENDBRANCH 10 17 BRANCH 3 30 ATOM 30 C LIG 1 -4.034 -0.845 1.858 0.00 0.00 +0.213 C BRANCH 30 31 ATOM 31 C LIG 1 -4.138 -0.537 0.357 0.00 0.00 +0.235 C ATOM 32 N LIG 1 -5.198 0.256 -0.122 0.00 0.00 -0.280 N ATOM 33 O LIG 1 -3.284 -0.991 -0.416 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -6.264 0.955 0.744 0.00 0.00 +0.143 C ATOM 35 C LIG 1 -5.622 2.106 1.601 0.00 0.00 +0.110 C ATOM 36 C LIG 1 -6.020 3.102 0.496 0.00 0.00 +0.253 C ATOM 37 F LIG 1 -6.474 4.299 0.921 0.00 0.00 -0.206 F ATOM 38 F LIG 1 -5.073 3.351 -0.436 0.00 0.00 -0.206 F ATOM 39 C LIG 1 -7.099 2.097 0.070 0.00 0.00 +0.110 C BRANCH 34 40 ATOM 40 C LIG 1 -7.258 0.018 1.447 0.00 0.00 +0.411 C ATOM 41 F LIG 1 -8.281 -0.332 0.636 0.00 0.00 -0.168 F ATOM 42 F LIG 1 -6.673 -1.104 1.914 0.00 0.00 -0.168 F ATOM 43 F LIG 1 -7.806 0.650 2.516 0.00 0.00 -0.168 F ENDBRANCH 34 40 ENDBRANCH 32 34 BRANCH 32 44 ATOM 44 C LIG 1 -5.310 0.308 -1.592 0.00 0.00 +0.164 C BRANCH 44 45 ATOM 45 C LIG 1 -6.251 -0.733 -2.170 0.00 0.00 +0.059 A ATOM 46 N LIG 1 -6.856 -1.601 -1.318 0.00 0.00 -0.255 NA ATOM 47 C LIG 1 -7.686 -2.527 -1.857 0.00 0.00 +0.149 A ATOM 48 C LIG 1 -7.947 -2.623 -3.210 0.00 0.00 +0.141 A ATOM 49 F LIG 1 -8.782 -3.555 -3.684 0.00 0.00 -0.204 F ATOM 50 C LIG 1 -7.330 -1.733 -4.074 0.00 0.00 +0.042 A ATOM 51 C LIG 1 -6.467 -0.771 -3.550 0.00 0.00 +0.028 A ENDBRANCH 44 45 ENDBRANCH 32 44 ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 9