REMARK Name = BDB053495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.028 -0.190 0.398 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.641 -0.598 1.623 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.448 0.080 2.295 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.624 1.157 -0.056 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.168 1.235 -0.021 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -2.778 0.122 -0.878 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -2.998 -1.047 -0.182 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -2.593 -1.132 0.753 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.021 0.237 -2.074 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.579 -2.223 -0.793 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -5.105 -2.375 -0.546 0.00 0.00 -0.004 C ATOM 12 C LIG 1 -5.388 -2.456 0.968 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -5.550 -3.697 -1.205 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -5.864 -1.175 -1.164 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 N LIG 1 -7.313 -1.284 -1.064 0.00 0.00 -0.311 N ATOM 16 H LIG 1 -7.747 -2.085 -1.503 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -8.104 -0.165 -0.888 0.00 0.00 +0.244 C ATOM 18 O LIG 1 -7.667 0.962 -0.689 0.00 0.00 -0.270 OA BRANCH 17 19 ATOM 19 C LIG 1 -9.572 -0.386 -0.989 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -10.374 0.656 -1.465 0.00 0.00 +0.016 A ATOM 21 C LIG 1 -11.754 0.478 -1.581 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -12.350 -0.731 -1.213 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -11.553 -1.765 -0.719 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.167 -1.594 -0.605 0.00 0.00 +0.016 A BRANCH 22 25 ATOM 25 O LIG 1 -13.707 -0.770 -1.377 0.00 0.00 -0.495 OA ATOM 26 C LIG 1 -14.352 -2.007 -1.101 0.00 0.00 +0.277 C ENDBRANCH 22 25 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.691 2.656 -0.384 0.00 0.00 -0.005 C ATOM 28 C LIG 1 -4.220 2.736 -0.297 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -2.214 3.213 -1.728 0.00 0.00 +0.008 C ENDBRANCH 5 27 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 1.536 -0.216 0.506 0.00 0.00 +0.080 C BRANCH 30 31 ATOM 31 N LIG 1 2.184 0.201 -0.741 0.00 0.00 -0.325 NA ATOM 32 H LIG 1 1.998 1.185 -0.930 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 1.802 -0.319 -1.530 0.00 0.00 +0.119 HD ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 2.084 0.596 1.707 0.00 0.00 +0.025 C BRANCH 34 35 ATOM 35 C LIG 1 3.633 0.755 1.786 0.00 0.00 -0.003 C BRANCH 35 36 ATOM 36 C LIG 1 4.087 1.652 2.985 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.555 3.088 2.862 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.733 1.090 4.364 0.00 0.00 +0.007 C ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 4.346 -0.625 1.773 0.00 0.00 +0.039 C BRANCH 39 44 ATOM 40 C LIG 1 7.894 0.129 0.548 0.00 0.00 +0.162 A ATOM 41 C LIG 1 8.656 -0.534 1.515 0.00 0.00 +0.162 A ATOM 42 C LIG 1 8.034 -1.259 2.530 0.00 0.00 +0.049 A ATOM 43 C LIG 1 6.640 -1.281 2.618 0.00 0.00 +0.007 A ATOM 44 C LIG 1 5.859 -0.577 1.691 0.00 0.00 -0.043 A ATOM 45 C LIG 1 6.500 0.119 0.651 0.00 0.00 +0.053 A BRANCH 41 46 ATOM 46 O LIG 1 10.026 -0.574 1.452 0.00 0.00 -0.491 OA ATOM 47 C LIG 1 10.578 0.643 1.955 0.00 0.00 +0.277 C ENDBRANCH 41 46 BRANCH 40 48 ATOM 48 O LIG 1 8.556 0.823 -0.429 0.00 0.00 -0.488 OA BRANCH 48 49 ATOM 49 C LIG 1 8.130 0.559 -1.770 0.00 0.00 +0.231 C BRANCH 49 50 ATOM 50 C LIG 1 8.721 -0.743 -2.308 0.00 0.00 +0.069 C BRANCH 50 51 ATOM 51 C LIG 1 10.245 -0.726 -2.376 0.00 0.00 +0.163 C BRANCH 51 53 ATOM 52 C LIG 1 12.044 0.215 -3.570 0.00 0.00 +0.193 C ATOM 53 O LIG 1 10.655 0.294 -3.286 0.00 0.00 -0.383 OA ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 39 44 ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 24