REMARK Name = BDB036060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.385 -0.579 0.849 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.125 0.218 -0.054 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.636 1.468 -0.439 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.407 1.921 0.049 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.342 1.111 0.907 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.152 -0.129 1.324 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.647 1.561 1.445 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.640 1.984 0.564 0.00 0.00 -0.297 N ATOM 9 C LIG 1 3.902 2.467 1.115 0.00 0.00 +0.112 C ATOM 10 C LIG 1 5.049 1.482 0.827 0.00 0.00 +0.018 C ATOM 11 C LIG 1 4.953 0.897 -0.604 0.00 0.00 +0.007 C ATOM 12 C LIG 1 4.014 1.707 -1.496 0.00 0.00 +0.019 C ATOM 13 C LIG 1 2.612 1.755 -0.884 0.00 0.00 +0.108 C ATOM 14 O LIG 1 1.803 1.507 2.663 0.00 0.00 -0.270 OA BRANCH 10 15 ATOM 15 C LIG 1 5.092 0.373 1.895 0.00 0.00 +0.094 C BRANCH 15 16 ATOM 16 C LIG 1 6.272 -0.494 1.741 0.00 0.00 -0.097 C ATOM 17 C LIG 1 7.220 -1.219 1.603 0.00 0.00 -0.066 C BRANCH 17 18 ATOM 18 C LIG 1 8.335 -2.093 1.421 0.00 0.00 +0.030 A ATOM 19 C LIG 1 9.621 -1.603 1.284 0.00 0.00 -0.003 A ATOM 20 C LIG 1 10.127 -0.202 1.319 0.00 0.00 +0.146 C ATOM 21 N LIG 1 11.545 -0.362 1.020 0.00 0.00 -0.282 N ATOM 22 C LIG 1 11.918 -1.697 0.988 0.00 0.00 +0.248 C ATOM 23 O LIG 1 13.034 -2.169 0.899 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 10.686 -2.485 1.103 0.00 0.00 +0.043 A ATOM 25 C LIG 1 10.527 -3.858 1.055 0.00 0.00 +0.013 A ATOM 26 C LIG 1 9.232 -4.358 1.190 0.00 0.00 +0.002 A ATOM 27 C LIG 1 8.144 -3.482 1.371 0.00 0.00 +0.017 A BRANCH 21 28 ATOM 28 C LIG 1 12.480 0.749 1.157 0.00 0.00 +0.163 C ATOM 29 C LIG 1 13.039 0.832 2.587 0.00 0.00 +0.240 C ATOM 30 O LIG 1 12.411 0.477 3.584 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 14.264 1.446 2.720 0.00 0.00 -0.255 N ATOM 32 H LIG 1 14.621 1.514 3.663 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 15.037 2.012 1.739 0.00 0.00 +0.219 C ATOM 34 O LIG 1 16.080 2.600 2.014 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 14.498 1.947 0.330 0.00 0.00 +0.098 C ATOM 36 C LIG 1 13.617 0.723 0.136 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 17 18 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 7 BRANCH 2 37 ATOM 37 N LIG 1 -3.353 -0.315 -0.498 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -3.544 -1.235 -0.109 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -4.286 0.251 -1.342 0.00 0.00 +0.235 C ATOM 40 O LIG 1 -4.180 1.330 -1.924 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.542 -0.637 -1.529 0.00 0.00 +0.149 C ATOM 42 C LIG 1 -6.323 -0.798 -0.204 0.00 0.00 +0.061 C ATOM 43 C LIG 1 -7.800 -0.566 -0.618 0.00 0.00 +0.037 C ATOM 44 C LIG 1 -8.730 -0.138 0.482 0.00 0.00 -0.017 A ATOM 45 C LIG 1 -9.931 -0.842 0.372 0.00 0.00 +0.032 A ATOM 46 C LIG 1 -11.002 -0.571 1.206 0.00 0.00 +0.043 A ATOM 47 C LIG 1 -10.839 0.400 2.192 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -9.632 1.101 2.321 0.00 0.00 +0.020 A ATOM 49 CL LIG 1 -12.143 0.756 3.258 0.00 0.00 -0.083 Cl ATOM 50 N LIG 1 -9.967 -1.759 -0.710 0.00 0.00 -0.343 N ATOM 51 H LIG 1 -10.570 -1.378 -1.439 0.00 0.00 +0.146 HD ATOM 52 C LIG 1 -8.568 0.839 1.454 0.00 0.00 +0.007 A ATOM 53 C LIG 1 -8.551 -1.825 -1.142 0.00 0.00 +0.115 C ATOM 54 C LIG 1 -7.606 0.531 -1.704 0.00 0.00 +0.068 C ATOM 55 N LIG 1 -6.482 0.001 -2.493 0.00 0.00 -0.301 NA ATOM 56 H LIG 1 -5.980 0.784 -2.932 0.00 0.00 +0.123 HD BRANCH 42 57 ATOM 57 C LIG 1 -5.979 -2.026 0.624 0.00 0.00 -0.005 A ATOM 58 C LIG 1 -5.872 -1.905 2.020 0.00 0.00 +0.145 A ATOM 59 F LIG 1 -6.072 -0.705 2.589 0.00 0.00 -0.204 F ATOM 60 C LIG 1 -5.532 -2.995 2.822 0.00 0.00 +0.076 A ATOM 61 CL LIG 1 -5.381 -2.819 4.527 0.00 0.00 -0.081 Cl ATOM 62 C LIG 1 -5.297 -4.238 2.241 0.00 0.00 +0.023 A ATOM 63 C LIG 1 -5.399 -4.383 0.859 0.00 0.00 +0.002 A ATOM 64 C LIG 1 -5.734 -3.287 0.057 0.00 0.00 +0.007 A ENDBRANCH 42 57 BRANCH 54 65 ATOM 65 C LIG 1 -8.845 0.864 -2.563 0.00 0.00 +0.025 C BRANCH 65 66 ATOM 66 C LIG 1 -8.750 2.038 -3.586 0.00 0.00 -0.036 C ATOM 67 C LIG 1 -10.187 2.361 -4.055 0.00 0.00 +0.010 C ATOM 68 C LIG 1 -8.155 3.304 -2.950 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -7.932 1.659 -4.832 0.00 0.00 +0.010 C ENDBRANCH 65 66 ENDBRANCH 54 65 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 1 71 ATOM 70 C LIG 1 -1.409 -2.467 2.303 0.00 0.00 +0.277 C ATOM 71 O LIG 1 -1.964 -1.783 1.184 0.00 0.00 -0.493 OA ENDBRANCH 1 71 TORSDOF 11