REMARK Name = BDB037942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.973 0.941 2.255 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.369 1.272 2.725 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.145 0.005 3.094 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.155 -1.036 1.955 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.287 -1.286 1.465 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.023 0.015 1.121 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.171 0.276 3.766 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.890 0.432 5.118 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.074 0.254 6.356 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.603 0.780 5.434 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.637 0.961 4.516 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.954 0.758 3.226 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.197 0.414 2.839 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.502 -0.061 3.389 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.150 0.381 4.035 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.176 -0.232 -0.546 0.00 0.00 +0.018 A ATOM 17 C LIG 1 9.404 -0.584 -1.782 0.00 0.00 +0.255 A ATOM 18 O LIG 1 10.007 -0.700 -2.850 0.00 0.00 -0.267 OA ATOM 19 N LIG 1 8.029 -0.760 -1.654 0.00 0.00 -0.311 N ATOM 20 C LIG 1 7.265 -1.111 -2.841 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.357 -0.606 -0.403 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.099 -0.254 0.730 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.462 -0.078 1.969 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.072 -0.230 2.111 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.352 -0.630 0.986 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.978 -0.802 -0.259 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.545 -0.082 0.627 0.00 0.00 +0.019 A BRANCH 16 28 ATOM 28 C LIG 1 11.674 -0.113 -0.675 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 12.107 1.169 -1.384 0.00 0.00 +0.100 C BRANCH 29 33 ATOM 30 C LIG 1 15.434 2.468 -2.630 0.00 0.00 +0.128 C ATOM 31 N LIG 1 14.041 2.281 -2.312 0.00 0.00 -0.318 N ATOM 32 H LIG 1 13.356 2.723 -2.912 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.618 1.266 -1.479 0.00 0.00 +0.213 C ATOM 34 O LIG 1 14.384 0.541 -0.855 0.00 0.00 -0.276 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -2.106 -0.596 0.815 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -2.254 -1.616 -0.238 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 -3.140 -2.734 0.165 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -4.646 -2.391 0.303 0.00 0.00 +0.120 C ATOM 39 N LIG 1 -5.171 -1.688 -0.895 0.00 0.00 -0.327 N ATOM 40 C LIG 1 -4.298 -0.592 -1.375 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -2.822 -1.037 -1.478 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 -6.562 -1.464 -0.899 0.00 0.00 +0.031 A ATOM 43 C LIG 1 -7.129 -0.218 -1.224 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -8.508 -0.089 -1.220 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -9.344 1.071 -1.518 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -10.643 0.671 -1.357 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.721 -0.653 -1.019 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -11.708 -1.340 -0.831 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -8.913 2.165 -1.829 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -9.347 -1.140 -0.919 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -8.853 -2.386 -0.614 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -7.457 -2.537 -0.617 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -11.780 1.510 -1.707 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -12.327 1.065 -3.070 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -11.674 0.427 -3.896 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.609 1.471 -3.359 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -13.974 1.164 -4.252 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -14.534 1.998 -2.492 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -15.706 2.152 -2.828 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -14.018 2.429 -1.139 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -12.893 1.520 -0.665 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10