REMARK Name = BDB064974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.525 -5.643 -0.435 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -6.544 -4.215 0.048 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -5.321 -3.579 0.207 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -5.370 -2.154 0.602 0.00 0.00 +0.148 C ATOM 5 C LIG 1 -4.068 -1.742 1.199 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -3.691 -0.576 1.923 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -2.436 -0.692 2.382 0.00 0.00 -0.155 NA ATOM 8 N LIG 1 -1.988 -1.861 1.890 0.00 0.00 -0.266 N ATOM 9 C LIG 1 -2.937 -2.532 1.185 0.00 0.00 +0.047 A ATOM 10 C LIG 1 -2.851 -3.879 0.574 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -4.053 -4.069 -0.376 0.00 0.00 +0.114 C ATOM 12 O LIG 1 -7.617 -3.663 0.291 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 -4.521 0.475 2.203 0.00 0.00 -0.283 N ATOM 14 C LIG 1 -5.359 1.147 1.279 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -6.491 1.869 1.687 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -7.341 2.459 0.735 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -7.057 2.395 -0.637 0.00 0.00 -0.006 A ATOM 18 C LIG 1 -5.879 1.766 -1.062 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -6.827 1.996 3.146 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -5.546 1.940 3.957 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -5.056 1.149 -0.095 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -4.808 0.650 3.640 0.00 0.00 +0.113 C BRANCH 17 23 ATOM 23 C LIG 1 -8.007 2.991 -1.553 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -8.693 2.300 -2.529 0.00 0.00 +0.116 A ATOM 25 N LIG 1 -9.506 3.210 -3.137 0.00 0.00 -0.274 N ATOM 26 C LIG 1 -10.411 2.967 -4.234 0.00 0.00 +0.172 C ATOM 27 N LIG 1 -9.432 4.442 -2.597 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 -8.518 4.305 -1.632 0.00 0.00 +0.142 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 -5.459 1.698 -2.508 0.00 0.00 +0.372 C ATOM 30 F LIG 1 -5.651 2.852 -3.205 0.00 0.00 -0.204 F ATOM 31 F LIG 1 -6.105 0.717 -3.201 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 6 13 BRANCH 8 32 ATOM 32 C LIG 1 -0.647 -2.308 2.225 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 0.394 -2.005 1.129 0.00 0.00 +0.011 C ATOM 34 C LIG 1 0.701 -0.503 0.984 0.00 0.00 +0.007 C ATOM 35 C LIG 1 1.541 0.054 2.137 0.00 0.00 +0.019 C ATOM 36 C LIG 1 2.863 -0.721 2.338 0.00 0.00 +0.057 C ATOM 37 C LIG 1 2.510 -2.210 2.549 0.00 0.00 +0.019 C ATOM 38 C LIG 1 1.692 -2.789 1.391 0.00 0.00 +0.007 C BRANCH 36 39 ATOM 39 N LIG 1 3.790 -0.531 1.208 0.00 0.00 -0.291 NA ATOM 40 C LIG 1 4.160 0.882 0.958 0.00 0.00 +0.120 C ATOM 41 C LIG 1 5.530 0.815 0.356 0.00 0.00 -0.028 A ATOM 42 C LIG 1 6.060 -0.473 0.569 0.00 0.00 -0.028 A ATOM 43 C LIG 1 7.331 -0.828 0.144 0.00 0.00 +0.019 A ATOM 44 C LIG 1 8.035 0.167 -0.509 0.00 0.00 +0.050 A ATOM 45 C LIG 1 9.383 0.146 -1.074 0.00 0.00 +0.255 C ATOM 46 O LIG 1 10.130 -0.811 -1.022 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 9.600 1.381 -1.624 0.00 0.00 -0.222 N ATOM 48 C LIG 1 8.538 2.220 -1.412 0.00 0.00 +0.255 C ATOM 49 O LIG 1 8.416 3.389 -1.725 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 7.515 1.441 -0.716 0.00 0.00 +0.050 A ATOM 51 C LIG 1 6.253 1.809 -0.288 0.00 0.00 +0.019 A ATOM 52 C LIG 1 5.056 -1.290 1.323 0.00 0.00 +0.120 C BRANCH 47 53 ATOM 53 C LIG 1 10.864 1.837 -2.181 0.00 0.00 +0.171 C ATOM 54 C LIG 1 11.862 2.087 -1.046 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.536 2.311 0.118 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.188 2.117 -1.416 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.850 2.302 -0.675 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.730 1.806 -2.639 0.00 0.00 +0.219 C ATOM 59 O LIG 1 14.943 1.831 -2.819 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 12.756 1.498 -3.753 0.00 0.00 +0.098 C ATOM 61 C LIG 1 11.470 0.890 -3.214 0.00 0.00 +0.041 C ENDBRANCH 47 53 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 7