REMARK Name = BDB004244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.675 1.760 1.386 0.00 0.00 -0.294 NA ATOM 2 C LIG 1 0.643 1.166 2.254 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.280 0.244 1.461 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.065 1.066 0.422 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.563 1.289 0.752 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -2.836 0.101 -0.006 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -1.612 0.208 -0.749 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -0.342 2.355 0.016 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.169 2.133 0.052 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.088 -0.328 -0.489 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -4.180 -1.182 -1.594 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -5.422 -1.619 -2.070 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.611 -1.222 -1.443 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.520 -0.373 -0.331 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.275 0.062 0.139 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -7.955 -1.694 -1.993 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -8.605 -0.680 -2.973 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -9.988 -1.215 -3.369 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -10.870 -1.458 -2.272 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.324 -2.110 -1.202 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.244 -2.624 -0.286 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.798 -3.318 0.830 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.440 -3.512 1.046 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -8.520 -2.986 0.136 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -8.947 -2.247 -0.984 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -8.620 0.786 -2.541 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.551 1.313 -1.634 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.509 2.660 -1.263 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.534 3.503 -1.787 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.598 3.001 -2.684 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.641 1.656 -3.058 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -11.732 -3.808 1.694 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.275 -4.279 2.410 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.334 2.886 2.081 0.00 0.00 +0.180 C BRANCH 34 44 ATOM 35 N LIG 1 10.117 -1.500 0.960 0.00 0.00 -0.282 N ATOM 36 C LIG 1 10.037 -0.208 0.473 0.00 0.00 +0.248 C ATOM 37 O LIG 1 10.899 0.437 -0.089 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 8.676 0.267 0.747 0.00 0.00 +0.042 A ATOM 39 C LIG 1 7.977 -0.767 1.389 0.00 0.00 -0.018 A ATOM 40 C LIG 1 6.657 -0.601 1.777 0.00 0.00 +0.011 A ATOM 41 C LIG 1 6.081 0.632 1.493 0.00 0.00 -0.025 A ATOM 42 C LIG 1 4.681 1.088 1.777 0.00 0.00 +0.143 C ATOM 43 N LIG 1 4.673 2.475 1.313 0.00 0.00 -0.292 N ATOM 44 C LIG 1 3.610 3.346 1.360 0.00 0.00 +0.230 C ATOM 45 O LIG 1 3.678 4.474 0.867 0.00 0.00 -0.274 OA ATOM 46 C LIG 1 5.917 2.858 0.655 0.00 0.00 +0.143 C ATOM 47 C LIG 1 6.796 1.661 0.840 0.00 0.00 -0.025 A ATOM 48 C LIG 1 8.116 1.497 0.452 0.00 0.00 +0.019 A ATOM 49 C LIG 1 8.863 -1.959 1.537 0.00 0.00 +0.144 C BRANCH 35 56 ATOM 50 O LIG 1 14.820 -0.772 -0.628 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 13.770 -1.201 -0.153 0.00 0.00 +0.219 C ATOM 52 N LIG 1 12.939 -1.996 -0.900 0.00 0.00 -0.255 N ATOM 53 H LIG 1 13.218 -2.132 -1.862 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 11.751 -2.575 -0.529 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.070 -3.197 -1.346 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 11.295 -2.357 0.915 0.00 0.00 +0.163 C ATOM 57 C LIG 1 12.432 -1.940 1.843 0.00 0.00 +0.041 C ATOM 58 C LIG 1 13.337 -0.873 1.254 0.00 0.00 +0.098 C ENDBRANCH 35 56 ENDBRANCH 34 44 ENDBRANCH 1 34 TORSDOF 7