REMARK Name = BDB008297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.323 -1.457 0.513 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.433 -0.557 1.264 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -1.555 0.240 0.291 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.728 -0.666 -0.665 0.00 0.00 -0.024 C ATOM 5 C LIG 1 0.381 -1.418 0.134 0.00 0.00 +0.026 C ATOM 6 C LIG 1 1.804 -1.148 -0.360 0.00 0.00 +0.108 C ATOM 7 N LIG 1 2.049 0.284 -0.491 0.00 0.00 -0.300 N ATOM 8 C LIG 1 3.204 0.945 -0.085 0.00 0.00 +0.230 C ATOM 9 O LIG 1 3.374 2.146 -0.318 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 1.079 1.051 -1.265 0.00 0.00 +0.108 C ATOM 11 C LIG 1 -0.084 0.203 -1.776 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -1.702 -1.671 -1.340 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.604 -2.407 -0.344 0.00 0.00 +0.105 C ENDROOT BRANCH 1 18 ATOM 14 C LIG 1 -7.223 0.002 -0.433 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -6.669 0.144 0.832 0.00 0.00 +0.133 A ATOM 16 F LIG 1 -7.359 0.725 1.823 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -5.391 -0.339 1.133 0.00 0.00 +0.062 A ATOM 18 C LIG 1 -4.593 -0.990 0.178 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -5.178 -1.176 -1.079 0.00 0.00 +0.062 A ATOM 20 C LIG 1 -6.457 -0.688 -1.371 0.00 0.00 +0.133 A ATOM 21 F LIG 1 -6.959 -0.929 -2.592 0.00 0.00 -0.205 F BRANCH 14 23 ATOM 22 N LIG 1 -8.749 1.990 -0.554 0.00 0.00 -0.168 NA ATOM 23 C LIG 1 -8.585 0.528 -0.810 0.00 0.00 +0.161 C ATOM 24 C LIG 1 -9.714 -0.229 -0.168 0.00 0.00 +0.044 A ATOM 25 N LIG 1 -9.853 -1.592 -0.185 0.00 0.00 -0.356 N ATOM 26 H LIG 1 -9.209 -2.247 -0.610 0.00 0.00 +0.166 HD ATOM 27 C LIG 1 -11.017 -1.954 0.461 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -11.633 -0.780 0.902 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -12.855 -0.877 1.597 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -13.416 -2.139 1.827 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -12.777 -3.293 1.378 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -11.563 -3.223 0.686 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -10.802 0.297 0.497 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -10.953 1.762 0.674 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -9.576 2.439 0.607 0.00 0.00 +0.115 C BRANCH 22 37 ATOM 36 C LIG 1 -10.048 2.929 -2.720 0.00 0.00 +0.215 C ATOM 37 S LIG 1 -8.502 3.036 -1.841 0.00 0.00 +0.030 S ATOM 38 O LIG 1 -8.388 4.383 -1.323 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 -7.473 2.475 -2.690 0.00 0.00 -0.158 OA ENDBRANCH 22 37 ENDBRANCH 14 23 ENDBRANCH 1 18 BRANCH 8 40 ATOM 40 C LIG 1 4.276 0.164 0.689 0.00 0.00 +0.181 C BRANCH 40 41 ATOM 41 N LIG 1 4.967 -0.824 -0.178 0.00 0.00 -0.286 NA ATOM 42 C LIG 1 5.814 -0.121 -1.192 0.00 0.00 +0.120 C ATOM 43 C LIG 1 7.203 -0.116 -0.635 0.00 0.00 -0.028 A ATOM 44 C LIG 1 7.266 -1.004 0.452 0.00 0.00 -0.029 A ATOM 45 C LIG 1 8.442 -1.232 1.154 0.00 0.00 +0.011 A ATOM 46 C LIG 1 9.555 -0.521 0.734 0.00 0.00 -0.018 A ATOM 47 C LIG 1 10.951 -0.544 1.262 0.00 0.00 +0.144 C ATOM 48 N LIG 1 11.611 0.488 0.475 0.00 0.00 -0.282 N ATOM 49 C LIG 1 10.804 0.959 -0.549 0.00 0.00 +0.248 C ATOM 50 O LIG 1 11.100 1.708 -1.459 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 9.476 0.365 -0.352 0.00 0.00 +0.042 A ATOM 52 C LIG 1 8.314 0.588 -1.069 0.00 0.00 +0.018 A ATOM 53 C LIG 1 5.918 -1.625 0.646 0.00 0.00 +0.120 C BRANCH 48 54 ATOM 54 C LIG 1 13.054 0.694 0.553 0.00 0.00 +0.163 C ATOM 55 C LIG 1 13.806 -0.200 -0.445 0.00 0.00 +0.240 C ATOM 56 O LIG 1 13.399 -1.300 -0.816 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 15.054 0.243 -0.824 0.00 0.00 -0.255 N ATOM 58 H LIG 1 15.569 -0.365 -1.445 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 15.723 1.359 -0.383 0.00 0.00 +0.219 C ATOM 60 O LIG 1 16.895 1.556 -0.691 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.981 2.265 0.573 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.476 2.154 0.386 0.00 0.00 +0.041 C ENDBRANCH 48 54 ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 6