@MOLECULE 174684 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.2960 -3.3671 -1.0555 O.3 1 noname -0.3783 2 C1 3.9212 -2.0751 -1.3563 C.3 1 noname 0.0625 3 C2 1.8600 -3.5062 -0.8099 C.3 1 noname 0.0599 4 C3 3.2426 -0.8674 -0.6162 C.3 1 noname 0.0365 5 C4 1.0924 -2.1572 -0.6882 C.3 1 noname 0.0284 6 N1 1.9332 -1.1797 -0.0365 N.3 1 noname -0.0853 7 C5 4.1762 -0.3519 0.4808 C.3 1 noname -0.0469 8 C6 1.5164 -0.6645 1.1737 C.2 1 noname 0.0561 9 N2 1.2595 -1.5704 2.1761 N.2 1 noname -0.2389 10 C7 1.3508 0.7288 1.4393 C.2 1 noname -0.0126 11 C8 0.9408 -1.2386 3.4562 C.2 1 noname 0.0937 12 C9 1.0473 1.0544 2.7982 C.2 1 noname 0.0508 13 C10 1.4212 1.8060 0.4988 C.2 1 noname -0.0137 14 N3 0.8636 0.0817 3.7327 N.2 1 noname -0.2323 15 N4 0.7155 -2.1706 4.3923 N.3 1 noname -0.0660 16 N5 0.9132 2.3649 3.1699 N.2 1 noname -0.2041 17 C11 1.2385 3.1515 0.9171 C.2 1 noname -0.0099 18 C12 1.9269 -2.4888 5.0398 C.3 1 noname 0.0264 19 C13 0.9974 3.4083 2.2893 C.2 1 noname 0.0301 20 C14 1.6697 -3.5530 6.1086 C.3 1 noname 0.0593 21 C15 0.8470 4.7150 2.7389 C.2 1 noname -0.0382 22 O2 2.8897 -3.8735 6.7606 O.3 1 noname -0.3832 23 C16 1.2250 5.0525 4.0333 C.2 1 noname -0.0113 24 C17 0.3185 5.6842 1.8942 C.2 1 noname -0.0221 25 C18 2.6510 -4.8612 7.7526 C.3 1 noname 0.0356 26 C19 1.0746 6.3591 4.4829 C.2 1 noname -0.0052 27 C20 0.1681 6.9908 2.3438 C.2 1 noname -0.0188 28 C21 0.5461 7.3283 3.6382 C.2 1 noname 0.0214 29 C22 1.4717 6.7136 5.8424 C.3 1 noname 0.0708 30 O3 0.4001 8.5973 4.0749 O.3 1 noname -0.2736 31 O4 0.3449 7.2086 6.5508 O.3 1 noname -0.3914 32 C23 1.5806 9.3340 3.7921 C.3 1 noname 0.0423 33 H1 4.9357 -2.1630 -0.9675 H 1 noname 0.0582 34 H2 3.7575 -1.9322 -2.4245 H 1 noname 0.0582 35 H3 1.4789 -4.0083 -1.6991 H 1 noname 0.0580 36 H4 1.7959 -3.9957 0.1619 H 1 noname 0.0580 37 H5 3.0079 -0.0890 -1.3422 H 1 noname 0.0492 38 H6 0.9254 -1.7721 -1.6942 H 1 noname 0.0459 39 H7 0.2482 -2.3088 -0.0156 H 1 noname 0.0459 40 H8 4.6223 -1.1970 1.0050 H 1 noname 0.0247 41 H9 4.9635 0.2543 0.0327 H 1 noname 0.0247 42 H10 3.6079 0.2543 1.1863 H 1 noname 0.0247 43 H11 1.6171 1.5982 -0.5531 H 1 noname 0.0632 44 H12 -0.1979 -2.5607 4.5758 H 1 noname 0.1312 45 H13 1.2824 3.9707 0.1993 H 1 noname 0.0645 46 H14 2.5596 -2.9280 4.2684 H 1 noname 0.0456 47 H15 2.2358 -1.5715 5.5410 H 1 noname 0.0456 48 H16 1.0358 -3.1124 6.8781 H 1 noname 0.0579 49 H17 1.3595 -4.4688 5.6054 H 1 noname 0.0579 50 H18 1.6394 4.2924 4.6957 H 1 noname 0.0634 51 H19 0.0221 5.4195 0.8792 H 1 noname 0.0630 52 H20 2.7586 -4.4161 8.7417 H 1 noname 0.0529 53 H21 1.6405 -5.2537 7.6387 H 1 noname 0.0529 54 H22 3.3707 -5.6719 7.6387 H 1 noname 0.0529 55 H23 -0.2463 7.7508 1.6814 H 1 noname 0.0650 56 H24 1.7673 5.7919 6.3436 H 1 noname 0.0615 57 H25 2.1748 7.5431 5.7680 H 1 noname 0.0615 58 H26 0.5043 7.1385 7.4948 H 1 noname 0.2105 59 H27 2.0563 9.6309 4.7269 H 1 noname 0.0535 60 H28 2.2671 8.7133 3.2163 H 1 noname 0.0535 61 H29 1.3247 10.2234 3.2163 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 1 20 16 19 1 21 17 19 2 22 18 20 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 26 28 2 31 26 29 1 32 27 28 1 33 28 30 1 34 29 31 1 35 30 32 1 36 2 33 1 37 2 34 1 38 3 35 1 39 3 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 7 41 1 45 7 42 1 46 13 43 1 47 15 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 20 48 1 52 20 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 27 55 1 59 29 56 1 60 29 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 @SUBSTRUCTURE 1 noname 1