@MOLECULE (1s)-1-(4-amino-3-cyano-1h-pyrazol-5-yl)-1,4-anhydro-2,3,5-tri-o-benzyl-d-ribitol 68 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.4303 0.3428 1.2895 C.3 1 UNL1 0.0042 2 C 1.6872 -0.4397 0.8258 C.3 1 UNL1 0.0576 3 C 0.4412 1.6391 0.4528 C.3 1 UNL1 0.0402 4 C 2.1931 0.3545 -0.4079 C.3 1 UNL1 0.1271 5 C -4.2659 -0.7148 1.1618 C.ar 1 UNL1 -0.1782 6 C -2.7353 -0.6816 -0.7113 C.ar 1 UNL1 -0.1339 7 C -0.3691 -3.2619 -0.9175 C.ar 1 UNL1 -0.1420 8 C -1.3788 -3.7930 1.2153 C.ar 1 UNL1 -0.1784 9 C -5.2926 -1.1147 0.3103 C.ar 1 UNL1 -0.1438 10 C -3.7651 -1.0859 -1.5577 C.ar 1 UNL1 -0.1413 11 C -1.4628 -3.8239 -1.5723 C.ar 1 UNL1 -0.1475 12 C -2.4693 -4.3554 0.5561 C.ar 1 UNL1 -0.1385 13 C -3.5044 2.8474 0.2553 C.ar 1 UNL1 -0.1501 14 C -1.6913 3.6670 -1.1147 C.ar 1 UNL1 -0.1603 15 C -5.0447 -1.2997 -1.0485 C.ar 1 UNL1 -0.1632 16 C -2.5122 -4.3721 -0.8371 C.ar 1 UNL1 -0.1561 17 C -4.1288 2.3356 -0.8805 C.ar 1 UNL1 -0.1329 18 C -2.3122 3.1454 -2.2472 C.ar 1 UNL1 -0.1434 19 C -3.5317 2.4805 -2.1311 C.ar 1 UNL1 -0.1421 20 C 0.5087 2.9191 1.2971 C.3 1 UNL1 -0.0770 21 C -1.8943 -0.0325 1.5627 C.3 1 UNL1 -0.0831 22 C 0.8548 -2.6613 1.1920 C.3 1 UNL1 -0.0251 23 C -1.6070 4.0478 1.3665 C.3 1 UNL1 -0.0509 24 H 3.9015 2.6124 -0.7119 H 1 UNL1 0.3432 25 H 3.5433 -2.1712 -0.0363 H 1 UNL1 0.3159 26 H 5.2047 -2.4658 -0.2685 H 1 UNL1 0.3001 27 C 3.6632 0.4979 -0.4197 C.ar 1 UNL1 -0.1678 28 C 4.6638 -0.4914 -0.3016 C.ar 1 UNL1 0.1595 29 C 5.9054 0.2246 -0.4465 C.ar 1 UNL1 -0.1019 30 C -2.9874 -0.4937 0.6481 C.ar 1 UNL1 -0.0125 31 C -0.3278 -3.2471 0.4768 C.ar 1 UNL1 -0.0055 32 C -2.2823 3.5101 0.1400 C.ar 1 UNL1 -0.0574 33 O -0.6778 -0.4545 0.9469 O.3 1 UNL1 -0.3546 34 O 1.4675 -1.7289 0.3061 O.3 1 UNL1 -0.4126 35 O -0.7324 3.0956 1.9492 O.3 1 UNL1 -0.3899 36 O 1.6318 1.6596 -0.3350 O.3 1 UNL1 -0.4448 37 N 4.4893 -1.8214 0.0055 N.pl3 1 UNL1 -0.5866 38 N 5.6447 1.5635 -0.6282 N.ar 1 UNL1 -0.1749 39 C 7.2061 -0.3010 -0.4120 C.1 1 UNL1 0.1645 40 N 8.2706 -0.7566 -0.3810 N.1 1 UNL1 -0.2513 41 N 4.3229 1.7064 -0.6083 N.ar 1 UNL1 -0.0915 42 H 0.4412 0.5399 2.3800 H 1 UNL1 0.1395 43 H 2.4376 -0.5082 1.6411 H 1 UNL1 0.1446 44 H -0.4130 1.6547 -0.2629 H 1 UNL1 0.1687 45 H 1.8107 -0.1063 -1.3558 H 1 UNL1 0.1694 46 H 1.2277 2.8295 2.1337 H 1 UNL1 0.1456 47 H 0.7970 3.7862 0.6802 H 1 UNL1 0.1356 48 H -1.9271 1.0717 1.6849 H 1 UNL1 0.1592 49 H -1.9390 -0.5120 2.5584 H 1 UNL1 0.1349 50 H 0.5718 -2.1989 2.1531 H 1 UNL1 0.1395 51 H 1.6366 -3.4282 1.3726 H 1 UNL1 0.1340 52 H -1.0709 4.9946 1.1716 H 1 UNL1 0.1277 53 H -2.3208 4.2191 2.2004 H 1 UNL1 0.1505 54 H -4.4606 -0.5796 2.2225 H 1 UNL1 0.1494 55 H -1.7298 -0.5241 -1.1051 H 1 UNL1 0.1712 56 H 0.4468 -2.8233 -1.4910 H 1 UNL1 0.1630 57 H -1.3545 -3.7743 2.3016 H 1 UNL1 0.1465 58 H -6.2901 -1.2873 0.7088 H 1 UNL1 0.1452 59 H -3.5658 -1.2382 -2.6162 H 1 UNL1 0.1489 60 H -1.4980 -3.8327 -2.6594 H 1 UNL1 0.1480 61 H -3.2932 -4.7739 1.1299 H 1 UNL1 0.1476 62 H -3.9702 2.7208 1.2308 H 1 UNL1 0.1526 63 H -0.7429 4.1913 -1.2122 H 1 UNL1 0.1504 64 H -5.8470 -1.6160 -1.7100 H 1 UNL1 0.1462 65 H -3.3678 -4.8060 -1.3487 H 1 UNL1 0.1485 66 H -5.0762 1.8054 -0.7871 H 1 UNL1 0.1570 67 H -1.8437 3.2560 -3.2232 H 1 UNL1 0.1516 68 H -4.0157 2.0697 -3.0150 H 1 UNL1 0.1515 @BOND 1 67 18 1 2 68 19 1 3 60 11 1 4 59 10 1 5 18 19 ar 6 18 14 ar 7 19 17 ar 8 64 15 1 9 11 7 ar 10 11 16 ar 11 10 15 ar 12 10 6 ar 13 56 7 1 14 45 4 1 15 65 16 1 16 63 14 1 17 14 32 ar 18 55 6 1 19 15 9 ar 20 7 31 ar 21 17 66 1 22 17 13 ar 23 16 12 ar 24 24 41 1 25 6 30 ar 26 38 41 ar 27 38 29 ar 28 41 27 ar 29 29 39 1 30 29 28 ar 31 27 4 1 32 27 28 ar 33 39 40 3 34 4 36 1 35 4 2 1 36 36 3 1 37 28 37 1 38 26 37 1 39 44 3 1 40 25 37 1 41 32 13 ar 42 32 23 1 43 13 62 1 44 34 2 1 45 34 22 1 46 9 58 1 47 9 5 ar 48 3 1 1 49 3 20 1 50 31 22 1 51 31 8 ar 52 12 61 1 53 12 8 ar 54 30 5 ar 55 30 21 1 56 47 20 1 57 2 1 1 58 2 43 1 59 33 1 1 60 33 21 1 61 5 54 1 62 52 23 1 63 22 51 1 64 22 50 1 65 8 57 1 66 1 42 1 67 20 35 1 68 20 46 1 69 23 35 1 70 23 53 1 71 21 48 1 72 21 49 1