REMARK Name = BDB004301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.374 0.032 0.986 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 1.462 0.365 1.938 0.00 0.00 +0.103 C ATOM 3 C LIG 1 2.857 -0.186 1.556 0.00 0.00 +0.120 C ATOM 4 N LIG 1 3.277 0.349 0.251 0.00 0.00 -0.327 N ATOM 5 C LIG 1 2.202 0.660 -0.702 0.00 0.00 +0.120 C ATOM 6 C LIG 1 0.916 -0.138 -0.382 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.610 0.540 -0.070 0.00 0.00 +0.030 A ATOM 8 C LIG 1 5.644 -0.096 0.632 0.00 0.00 +0.023 A ATOM 9 C LIG 1 6.996 0.101 0.314 0.00 0.00 +0.006 A ATOM 10 C LIG 1 7.371 0.951 -0.731 0.00 0.00 -0.039 A ATOM 11 C LIG 1 6.353 1.586 -1.450 0.00 0.00 +0.006 A ATOM 12 C LIG 1 5.006 1.382 -1.120 0.00 0.00 +0.023 A BRANCH 10 13 ATOM 13 C LIG 1 8.829 1.175 -1.118 0.00 0.00 +0.063 C ATOM 14 C LIG 1 9.395 0.071 -2.049 0.00 0.00 +0.068 C ATOM 15 C LIG 1 10.877 0.379 -2.308 0.00 0.00 +0.238 C ATOM 16 O LIG 1 11.683 0.483 -1.134 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 11.143 1.189 -0.094 0.00 0.00 +0.128 A ATOM 18 C LIG 1 12.040 1.532 0.919 0.00 0.00 +0.091 A ATOM 19 C LIG 1 11.601 2.254 2.020 0.00 0.00 +0.120 A ATOM 20 C LIG 1 10.273 2.646 2.124 0.00 0.00 +0.046 A ATOM 21 C LIG 1 9.374 2.295 1.113 0.00 0.00 +0.011 A ATOM 22 C LIG 1 9.789 1.532 0.005 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 9.136 -1.380 -1.643 0.00 0.00 -0.040 A ATOM 24 C LIG 1 8.076 -2.076 -2.255 0.00 0.00 +0.004 A ATOM 25 C LIG 1 7.788 -3.399 -1.914 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.553 -4.052 -0.953 0.00 0.00 +0.000 A ATOM 27 C LIG 1 9.603 -3.381 -0.334 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.891 -2.056 -0.674 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 12.512 2.566 2.984 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 12.058 3.036 3.702 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 -0.687 1.048 1.062 0.00 0.00 +0.088 C BRANCH 31 37 ATOM 32 N LIG 1 -6.989 -0.279 0.630 0.00 0.00 -0.330 N ATOM 33 C LIG 1 -6.451 0.663 1.619 0.00 0.00 +0.105 C ATOM 34 C LIG 1 -5.074 0.205 2.094 0.00 0.00 +0.026 C ATOM 35 C LIG 1 -4.095 0.159 0.916 0.00 0.00 -0.026 C ATOM 36 C LIG 1 -2.756 -0.568 1.264 0.00 0.00 +0.011 C ATOM 37 C LIG 1 -2.004 0.540 0.478 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -3.231 1.450 0.742 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -4.759 -0.302 -0.394 0.00 0.00 +0.026 C ATOM 40 C LIG 1 -6.033 -1.102 -0.121 0.00 0.00 +0.105 C BRANCH 32 44 ATOM 41 C LIG 1 -11.200 -0.632 0.003 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -10.319 -1.660 -0.341 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -8.934 -1.543 -0.129 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -8.356 -0.400 0.435 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -9.249 0.618 0.790 0.00 0.00 +0.025 A ATOM 46 C LIG 1 -10.635 0.510 0.581 0.00 0.00 +0.025 A BRANCH 41 53 ATOM 47 O LIG 1 -16.467 -0.968 -1.481 0.00 0.00 -0.275 OA ATOM 48 C LIG 1 -15.310 -0.849 -1.087 0.00 0.00 +0.222 C ATOM 49 N LIG 1 -14.635 -1.889 -0.513 0.00 0.00 -0.240 N ATOM 50 H LIG 1 -15.115 -2.778 -0.516 0.00 0.00 +0.159 HD ATOM 51 C LIG 1 -13.280 -1.963 -0.287 0.00 0.00 +0.313 C ATOM 52 O LIG 1 -12.785 -3.078 -0.142 0.00 0.00 -0.252 OA ATOM 53 N LIG 1 -12.614 -0.732 -0.240 0.00 0.00 -0.255 N ATOM 54 C LIG 1 -13.431 0.479 -0.236 0.00 0.00 +0.124 C ATOM 55 C LIG 1 -14.517 0.403 -1.289 0.00 0.00 +0.115 C ENDBRANCH 41 53 ENDBRANCH 32 44 ENDBRANCH 31 37 ENDBRANCH 1 31 TORSDOF 8