@MOLECULE DB04288 61 65 1 SMALL USER_CHARGES @ATOM 1 N1 -1.6915 1.2821 -1.1436 N.2 1 noname -0.2728 2 C1 -1.8352 2.6021 -0.8760 C.2 1 noname 0.0802 3 C2 -2.4934 0.6627 -2.0333 C.2 1 noname 0.0683 4 N2 -2.7958 3.3527 -1.4681 N.2 1 noname -0.2610 5 N3 -0.9241 3.2525 -0.1656 N.3 1 noname -0.0676 6 N4 -2.3224 -0.6543 -2.2660 N.3 1 noname -0.0894 7 C3 -3.4876 1.4150 -2.6780 C.2 1 noname -0.0253 8 C4 -3.6095 2.7671 -2.3871 C.2 1 noname 0.1214 9 C5 0.2667 3.6795 -0.7987 C.3 1 noname 0.0143 10 C6 -1.4024 -0.8297 -3.3200 C.3 1 noname 0.0266 11 N5 -4.4469 1.0895 -3.5532 N.2 1 noname -0.2284 12 N6 -4.6060 3.2676 -3.1342 N.3 1 noname 0.0207 13 C7 0.0226 4.5560 -2.1116 C.3 1 noname -0.0358 14 C8 1.0983 4.3268 0.3533 C.3 1 noname -0.0358 15 C9 -1.2172 -2.2559 -3.5720 C.2 1 noname -0.0486 16 C10 -5.1239 2.2261 -3.8153 C.2 1 noname -0.0431 17 C11 -5.0773 4.6206 -3.2563 C.3 1 noname -0.0337 18 C12 0.9810 5.7664 -2.2862 C.3 1 noname -0.0365 19 C13 1.0003 5.8751 0.3984 C.3 1 noname -0.0365 20 C14 -0.3500 -2.6779 -4.5729 C.2 1 noname -0.0531 21 C15 -1.9082 -3.1916 -2.8109 C.2 1 noname -0.0531 22 C16 -5.0187 5.5058 -1.9990 C.3 1 noname -0.0340 23 C17 -4.2863 5.4329 -4.2859 C.3 1 noname -0.0340 24 C18 1.2075 6.5837 -0.9759 C.3 1 noname 0.0041 25 C19 -0.1737 -4.0357 -4.8128 C.2 1 noname -0.0594 26 C20 -1.7319 -4.5493 -3.0508 C.2 1 noname -0.0594 27 C21 -5.0204 6.9431 -2.5337 C.3 1 noname -0.0514 28 C22 -4.8105 6.8470 -4.0495 C.3 1 noname -0.0514 29 N7 2.5315 7.2028 -1.0103 N.3 1 noname -0.3277 30 C23 -0.8647 -4.9714 -4.0517 C.2 1 noname -0.0613 31 H1 -1.1273 3.4147 0.8104 H 1 noname 0.1315 32 H2 -2.7972 -1.3779 -1.7454 H 1 noname 0.1300 33 H3 0.7583 2.7859 -1.1834 H 1 noname 0.0469 34 H4 -1.8703 -0.4007 -4.2060 H 1 noname 0.0482 35 H5 -0.4512 -0.4364 -2.9614 H 1 noname 0.0482 36 H6 0.2382 3.9015 -2.9562 H 1 noname 0.0283 37 H7 -0.9690 4.9950 -2.0016 H 1 noname 0.0283 38 H8 0.6496 3.9746 1.2820 H 1 noname 0.0283 39 H9 2.1420 4.1025 0.1328 H 1 noname 0.0283 40 H10 -5.9778 2.2942 -4.4893 H 1 noname 0.1016 41 H11 -6.0990 4.3540 -3.5268 H 1 noname 0.0510 42 H12 1.9507 5.3414 -2.5453 H 1 noname 0.0283 43 H13 0.4802 6.4433 -2.9784 H 1 noname 0.0283 44 H14 -0.0263 6.0941 0.6921 H 1 noname 0.0283 45 H15 1.8286 6.2017 1.0272 H 1 noname 0.0283 46 H16 0.1919 -1.9442 -5.1696 H 1 noname 0.0626 47 H17 -2.5883 -2.8606 -2.0261 H 1 noname 0.0626 48 H18 -5.9444 5.3574 -1.4429 H 1 noname 0.0285 49 H19 -4.0579 5.3333 -1.5139 H 1 noname 0.0285 50 H20 -3.2329 5.4079 -4.0072 H 1 noname 0.0285 51 H21 -4.5940 5.1167 -5.2826 H 1 noname 0.0285 52 H22 0.4440 7.3613 -1.0012 H 1 noname 0.0462 53 H23 0.5064 -4.3667 -5.5976 H 1 noname 0.0622 54 H24 -2.2738 -5.2830 -2.4541 H 1 noname 0.0622 55 H25 -6.0176 7.3509 -2.3684 H 1 noname 0.0267 56 H26 -4.1492 7.4472 -2.1156 H 1 noname 0.0267 57 H27 -4.0170 7.5434 -4.3207 H 1 noname 0.0267 58 H28 -5.7877 6.9215 -4.5266 H 1 noname 0.0267 59 H29 3.3593 6.6243 -1.0222 H 1 noname 0.1186 60 H30 2.6183 8.2090 -1.0222 H 1 noname 0.1186 61 H31 -0.7264 -6.0361 -4.2398 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 2 8 9 5 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 9 13 1 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 12 16 1 19 13 18 1 20 14 19 1 21 15 20 2 22 15 21 1 23 17 22 1 24 17 23 1 25 18 24 1 26 19 24 1 27 20 25 1 28 21 26 2 29 22 27 1 30 23 28 1 31 24 29 1 32 25 30 2 33 26 30 1 34 27 28 1 35 5 31 1 36 6 32 1 37 9 33 1 38 10 34 1 39 10 35 1 40 13 36 1 41 13 37 1 42 14 38 1 43 14 39 1 44 16 40 1 45 17 41 1 46 18 42 1 47 18 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 25 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 30 61 1 @SUBSTRUCTURE 1 noname 1