@MOLECULE 5-bromo-1h-indol-3-yl 4-o-beta-d-glucopyranosyl-beta-d-glucopyranoside 59 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.5722 -0.2422 -1.2055 C.3 1 UNL1 0.2559 2 C 0.1207 1.1263 -1.1104 C.3 1 UNL1 0.0352 3 C 1.6310 0.9769 -0.8285 C.3 1 UNL1 0.1009 4 C 1.9922 -0.1497 0.1583 C.3 1 UNL1 0.0483 5 C 1.0402 -1.3662 0.1041 C.3 1 UNL1 0.0372 6 C 4.3679 -0.3634 0.4147 C.3 1 UNL1 0.2750 7 C 5.4673 -1.2927 -0.1502 C.3 1 UNL1 0.0290 8 C 6.8483 -0.8153 0.3291 C.3 1 UNL1 0.0665 9 C 7.0377 0.6969 0.0856 C.3 1 UNL1 0.0713 10 C 5.8285 1.4863 0.6239 C.3 1 UNL1 0.0358 11 C -2.5365 -2.3605 -0.9427 C.ar 1 UNL1 -0.1577 12 C -4.8676 0.3781 -0.1748 C.ar 1 UNL1 -0.0692 13 C -6.7379 -1.0885 0.4412 C.ar 1 UNL1 -0.0986 14 C -6.0022 -2.2297 0.1956 C.ar 1 UNL1 -0.2140 15 C 1.0334 -2.1478 1.4298 C.3 1 UNL1 -0.0145 16 C 5.8337 2.9503 0.1553 C.3 1 UNL1 -0.0051 17 H -0.8578 1.9632 -2.6167 H 1 UNL1 0.3364 18 H 1.9081 2.9343 -0.7797 H 1 UNL1 0.3341 19 H -0.5673 -3.1982 0.9568 H 1 UNL1 0.3261 20 H 4.4419 -2.9534 0.1673 H 1 UNL1 0.3349 21 H 7.7666 -2.3972 -0.4190 H 1 UNL1 0.3377 22 H 8.9352 0.6366 0.6159 H 1 UNL1 0.3367 23 H 3.8983 3.1107 0.4976 H 1 UNL1 0.3404 24 H -3.8327 -4.0028 -0.5107 H 1 UNL1 0.3187 25 C -2.7581 -0.9940 -0.8731 C.ar 1 UNL1 0.1556 26 C -6.1628 0.1849 0.2539 C.ar 1 UNL1 -0.0811 27 O 0.0719 1.7657 -2.3669 O.3 1 UNL1 -0.5545 28 O 2.0394 2.1680 -0.1775 O.3 1 UNL1 -0.5623 29 O 0.3596 -3.3705 1.2389 O.3 1 UNL1 -0.5372 30 O 5.3181 -2.5805 0.4095 O.3 1 UNL1 -0.5573 31 O 7.8585 -1.4193 -0.4522 O.3 1 UNL1 -0.5616 32 O 8.1326 1.1579 0.8461 O.3 1 UNL1 -0.5463 33 O 4.7206 3.6190 0.7006 O.3 1 UNL1 -0.5493 34 O -1.9604 0.0553 -1.1777 O.3 1 UNL1 -0.3236 35 O 3.2132 -0.7335 -0.2887 O.3 1 UNL1 -0.4342 36 O -0.3061 -0.9579 -0.0159 O.3 1 UNL1 -0.4431 37 O 4.6470 0.9689 0.0321 O.3 1 UNL1 -0.4375 38 BR -7.2379 1.7083 0.6177 Br 1 UNL1 -0.0643 39 C -4.1038 -0.7643 -0.4304 C.ar 1 UNL1 -0.1322 40 C -4.6757 -2.0673 -0.2419 C.ar 1 UNL1 0.1310 41 N -3.7166 -3.0179 -0.5562 N.ar 1 UNL1 -0.3567 42 H -0.3314 -0.8392 -2.1060 H 1 UNL1 0.1355 43 H -0.3708 1.7692 -0.3416 H 1 UNL1 0.1694 44 H 2.2085 0.8688 -1.7795 H 1 UNL1 0.1667 45 H 2.0863 0.2728 1.1840 H 1 UNL1 0.1634 46 H 1.3038 -2.0346 -0.7493 H 1 UNL1 0.1532 47 H 2.0517 -2.4490 1.7361 H 1 UNL1 0.1490 48 H 0.5402 -1.5762 2.2385 H 1 UNL1 0.1397 49 H 4.2240 -0.4374 1.5111 H 1 UNL1 0.1252 50 H 5.4130 -1.3622 -1.2591 H 1 UNL1 0.1607 51 H 7.0229 -1.0871 1.3962 H 1 UNL1 0.1538 52 H 7.2331 0.9006 -0.9910 H 1 UNL1 0.1511 53 H 5.7617 1.4263 1.7327 H 1 UNL1 0.1517 54 H 6.7095 3.4969 0.5552 H 1 UNL1 0.1601 55 H 5.7985 3.0307 -0.9460 H 1 UNL1 0.1276 56 H -1.6561 -2.9041 -1.2177 H 1 UNL1 0.1774 57 H -4.4268 1.3650 -0.3168 H 1 UNL1 0.1762 58 H -7.7711 -1.1750 0.7837 H 1 UNL1 0.1683 59 H -6.4250 -3.2194 0.3330 H 1 UNL1 0.1650 @BOND 1 17 27 1 2 27 2 1 3 42 1 1 4 44 3 1 5 50 7 1 6 56 11 1 7 1 34 1 8 1 2 1 9 1 36 1 10 34 25 1 11 2 3 1 12 2 43 1 13 52 9 1 14 55 16 1 15 11 25 ar 16 11 41 ar 17 25 39 ar 18 3 28 1 19 3 4 1 20 18 28 1 21 46 5 1 22 41 24 1 23 41 40 ar 24 31 21 1 25 31 8 1 26 39 40 ar 27 39 12 ar 28 57 12 1 29 35 4 1 30 35 6 1 31 40 14 ar 32 12 26 ar 33 7 8 1 34 7 30 1 35 7 6 1 36 36 5 1 37 37 6 1 38 37 10 1 39 9 8 1 40 9 10 1 41 9 32 1 42 5 4 1 43 5 15 1 44 16 54 1 45 16 10 1 46 16 33 1 47 4 45 1 48 20 30 1 49 14 59 1 50 14 13 ar 51 26 13 ar 52 26 38 1 53 8 51 1 54 6 49 1 55 13 58 1 56 23 33 1 57 22 32 1 58 10 53 1 59 19 29 1 60 29 15 1 61 15 47 1 62 15 48 1