REMARK Name = BDB004353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.185 2.363 0.696 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.315 2.537 0.453 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -0.978 1.236 0.916 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -1.184 0.241 -0.247 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -2.514 -0.513 -0.134 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.629 0.439 -0.095 0.00 0.00 -0.327 N ATOM 7 C LIG 1 -3.458 1.651 0.721 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.284 1.495 1.675 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -0.045 0.678 1.859 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 1.280 1.068 1.486 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.937 0.043 -0.388 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -5.973 0.973 -0.620 0.00 0.00 +0.145 A ATOM 13 F LIG 1 -5.715 2.292 -0.610 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -7.289 0.587 -0.893 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -7.644 -0.764 -0.943 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -6.627 -1.708 -0.742 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.306 -1.308 -0.478 0.00 0.00 +0.026 A BRANCH 15 18 ATOM 18 C LIG 1 -9.100 -1.150 -1.212 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.967 -1.387 0.052 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -9.680 -2.787 0.603 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -10.032 -3.820 -0.329 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -9.683 -3.590 -1.634 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -9.832 -4.681 -2.492 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -9.513 -4.545 -3.840 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -9.051 -3.335 -4.345 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -8.913 -2.241 -3.491 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.236 -2.356 -2.127 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -9.922 -0.260 1.072 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -10.813 0.819 0.938 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -10.794 1.881 1.845 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.882 1.884 2.895 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.988 0.825 3.040 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.005 -0.240 2.134 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -9.645 -5.588 -4.709 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -10.066 -6.327 -4.241 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 6 11 BRANCH 1 36 ATOM 36 C LIG 1 1.754 3.591 1.434 0.00 0.00 +0.090 C BRANCH 36 49 ATOM 37 N LIG 1 9.649 -1.923 -0.856 0.00 0.00 -0.283 NA ATOM 38 C LIG 1 9.048 -1.288 0.332 0.00 0.00 +0.121 C ATOM 39 C LIG 1 8.081 -0.287 -0.218 0.00 0.00 -0.027 A ATOM 40 C LIG 1 8.234 -0.196 -1.595 0.00 0.00 -0.025 A ATOM 41 C LIG 1 7.490 0.704 -2.329 0.00 0.00 +0.052 A ATOM 42 C LIG 1 6.584 1.526 -1.648 0.00 0.00 +0.142 A ATOM 43 O LIG 1 5.914 2.419 -2.460 0.00 0.00 -0.488 OA ATOM 44 C LIG 1 5.355 3.500 -1.710 0.00 0.00 +0.252 C ATOM 45 C LIG 1 4.549 2.977 -0.520 0.00 0.00 +0.125 C ATOM 46 N LIG 1 5.456 2.273 0.416 0.00 0.00 -0.318 N ATOM 47 C LIG 1 4.774 1.803 1.636 0.00 0.00 +0.121 C ATOM 48 C LIG 1 4.022 2.968 2.328 0.00 0.00 +0.103 C ATOM 49 N LIG 1 3.194 3.820 1.472 0.00 0.00 -0.299 NA ATOM 50 C LIG 1 3.845 4.152 0.198 0.00 0.00 +0.110 C ATOM 51 C LIG 1 6.371 1.427 -0.241 0.00 0.00 +0.073 A ATOM 52 C LIG 1 7.166 0.507 0.464 0.00 0.00 +0.032 A ATOM 53 C LIG 1 9.304 -1.131 -2.051 0.00 0.00 +0.121 C BRANCH 37 60 ATOM 54 O LIG 1 14.700 -3.139 1.048 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 13.616 -2.854 0.548 0.00 0.00 +0.219 C ATOM 56 N LIG 1 12.476 -3.530 0.899 0.00 0.00 -0.255 N ATOM 57 H LIG 1 12.586 -4.242 1.606 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 11.213 -3.408 0.367 0.00 0.00 +0.236 C ATOM 59 O LIG 1 10.319 -4.152 0.764 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 11.049 -2.356 -0.753 0.00 0.00 +0.144 C ATOM 61 C LIG 1 12.064 -1.224 -0.542 0.00 0.00 +0.037 C ATOM 62 C LIG 1 13.473 -1.801 -0.521 0.00 0.00 +0.098 C ENDBRANCH 37 60 ENDBRANCH 36 49 ENDBRANCH 1 36 TORSDOF 7