@MOLECULE 174588 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 5.0631 3.3954 -1.0506 O.3 1 noname -0.3783 2 C1 4.0397 3.7344 -0.0723 C.3 1 noname 0.0625 3 C2 4.6155 2.6971 -2.2546 C.3 1 noname 0.0600 4 C3 3.2555 2.4587 0.3747 C.3 1 noname 0.0380 5 C4 3.5230 1.6152 -1.9981 C.3 1 noname 0.0299 6 N1 3.4935 1.3489 -0.5755 N.3 1 noname -0.0528 7 C5 3.6230 2.2647 1.8646 C.3 1 noname -0.0468 8 C6 3.7581 0.0574 -0.2161 C.2 1 noname 0.0954 9 N2 4.8212 -0.6288 -0.7166 N.2 1 noname -0.2299 10 N3 2.9495 -0.5700 0.6686 N.2 1 noname -0.2365 11 C7 5.1076 -1.8698 -0.2867 C.2 1 noname 0.0522 12 C8 3.1331 -1.8303 1.1038 C.2 1 noname 0.0571 13 N4 6.1960 -2.5146 -0.7767 N.2 1 noname -0.2006 14 C9 4.2904 -2.5263 0.6802 C.2 1 noname -0.0090 15 N5 2.1903 -2.2774 1.9852 N.3 1 noname -0.0852 16 C10 6.5691 -3.7671 -0.3441 C.2 1 noname 0.0316 17 C11 4.6406 -3.7974 1.1799 C.2 1 noname -0.0126 18 C12 2.3477 -2.2544 3.4510 C.3 1 noname 0.0365 19 C13 0.9442 -2.6902 1.3812 C.3 1 noname 0.0284 20 C14 7.7364 -4.3777 -0.9106 C.2 1 noname -0.0101 21 C15 5.7911 -4.4274 0.6711 C.2 1 noname -0.0068 22 C16 1.0134 -1.8765 4.1830 C.3 1 noname 0.0625 23 C17 3.4563 -1.3490 4.0358 C.3 1 noname -0.0469 24 C18 -0.2259 -1.8650 1.9889 C.3 1 noname 0.0599 25 C19 8.8272 -3.5672 -1.3619 C.2 1 noname 0.0300 26 C20 7.8750 -5.8052 -1.0560 C.2 1 noname -0.0058 27 O2 -0.0246 -1.3137 3.3276 O.3 1 noname -0.3783 28 N6 9.9227 -4.2011 -1.8888 N.2 1 noname -0.2189 29 C21 9.0104 -6.4550 -1.5896 C.2 1 noname 0.0119 30 C22 10.0405 -5.5648 -2.0048 C.2 1 noname 0.0658 31 O3 11.1727 -6.0785 -2.5309 O.3 1 noname -0.2404 32 C23 12.1119 -6.3158 -1.4927 C.3 1 noname 0.0678 33 C24 13.3950 -6.8980 -2.0889 C.3 1 noname 0.0217 34 N7 14.3620 -7.1423 -1.0200 N.3 1 noname -0.3070 35 C25 15.5881 -7.6987 -1.5897 C.3 1 noname -0.0135 36 C26 14.6672 -5.8836 -0.3418 C.3 1 noname -0.0135 37 H1 4.5849 4.1095 0.7938 H 1 noname 0.0582 38 H2 3.3426 4.3845 -0.6010 H 1 noname 0.0582 39 H3 4.1564 3.4741 -2.8660 H 1 noname 0.0580 40 H4 5.5026 2.1748 -2.6128 H 1 noname 0.0580 41 H5 2.1681 2.4808 0.3021 H 1 noname 0.0493 42 H6 2.5511 2.0440 -2.2423 H 1 noname 0.0459 43 H7 3.8426 0.6859 -2.4697 H 1 noname 0.0459 44 H8 3.6785 1.1996 2.0894 H 1 noname 0.0247 45 H9 4.5889 2.7289 2.0640 H 1 noname 0.0247 46 H10 2.8607 2.7289 2.4903 H 1 noname 0.0247 47 H11 4.0341 -4.2832 1.9442 H 1 noname 0.0632 48 H12 2.6628 -3.2906 3.5736 H 1 noname 0.0492 49 H13 1.0307 -2.4271 0.3270 H 1 noname 0.0459 50 H14 0.8101 -3.7317 1.6737 H 1 noname 0.0459 51 H15 6.0740 -5.4073 1.0558 H 1 noname 0.0645 52 H16 0.5787 -2.8057 4.5516 H 1 noname 0.0582 53 H17 1.2493 -1.0715 4.8790 H 1 noname 0.0582 54 H18 3.4158 -1.3821 5.1245 H 1 noname 0.0247 55 H19 4.4303 -1.7026 3.6976 H 1 noname 0.0247 56 H20 3.3043 -0.3240 3.6976 H 1 noname 0.0247 57 H21 -0.3408 -0.9833 1.3584 H 1 noname 0.0580 58 H22 -1.0583 -2.5574 2.1146 H 1 noname 0.0580 59 H23 8.8237 -2.4787 -1.3048 H 1 noname 0.0847 60 H24 7.0536 -6.4463 -0.7360 H 1 noname 0.0631 61 H25 9.0845 -7.5392 -1.6729 H 1 noname 0.0667 62 H26 12.3458 -5.3336 -1.0821 H 1 noname 0.0586 63 H27 11.6582 -7.0776 -0.8587 H 1 noname 0.0586 64 H28 13.1509 -7.8766 -2.5024 H 1 noname 0.0454 65 H29 13.8385 -6.1326 -2.7257 H 1 noname 0.0454 66 H30 16.2575 -8.0024 -0.7849 H 1 noname 0.0394 67 H31 15.3427 -8.5647 -2.2045 H 1 noname 0.0394 68 H32 16.0782 -6.9438 -2.2045 H 1 noname 0.0394 69 H33 14.6307 -6.0340 0.7371 H 1 noname 0.0394 70 H34 15.6641 -5.5489 -0.6285 H 1 noname 0.0394 71 H35 13.9343 -5.1294 -0.6285 H 1 noname 0.0394 @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 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 1 40 34 36 1 41 2 37 1 42 2 38 1 43 3 39 1 44 3 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 7 44 1 49 7 45 1 50 7 46 1 51 17 47 1 52 18 48 1 53 19 49 1 54 19 50 1 55 21 51 1 56 22 52 1 57 22 53 1 58 23 54 1 59 23 55 1 60 23 56 1 61 24 57 1 62 24 58 1 63 25 59 1 64 26 60 1 65 29 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 35 66 1 71 35 67 1 72 35 68 1 73 36 69 1 74 36 70 1 75 36 71 1 @SUBSTRUCTURE 1 noname 1