@MOLECULE 174385 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 9.1624 2.4517 0.3590 O.2 1 noname -0.2869 2 C1 9.0811 1.3374 -0.2017 C.2 1 noname 0.0365 3 N1 10.1323 0.8466 -0.8723 N.3 1 noname -0.0789 4 C2 7.9004 0.6076 -0.1296 C.2 1 noname 0.0499 5 N2 6.7026 1.2808 -0.0262 N.2 1 noname -0.2100 6 C3 7.9629 -0.8112 -0.1646 C.2 1 noname 0.0188 7 C4 5.4881 0.6471 0.0635 C.2 1 noname 0.0329 8 C5 6.7122 -1.4782 -0.0763 C.2 1 noname -0.0037 9 C6 5.4592 -0.7906 0.0528 C.2 1 noname 0.0138 10 C7 4.2232 -1.4834 0.1835 C.2 1 noname 0.0319 11 N3 3.1032 -0.8388 -0.2688 N.2 1 noname -0.1985 12 C8 4.0737 -2.7874 0.7730 C.2 1 noname -0.0049 13 C9 1.8611 -1.3337 -0.1539 C.2 1 noname 0.0525 14 C10 2.7867 -3.3305 0.9162 C.2 1 noname -0.0122 15 N4 0.8498 -0.5890 -0.6174 N.2 1 noname -0.2298 16 C11 1.6502 -2.5864 0.4744 C.2 1 noname -0.0072 17 C12 -0.4434 -0.9780 -0.4755 C.2 1 noname 0.0954 18 C13 0.2956 -2.9700 0.5779 C.2 1 noname 0.0572 19 N5 -0.6925 -2.1558 0.1185 N.2 1 noname -0.2365 20 N6 -1.4558 -0.1575 -0.8180 N.3 1 noname -0.0528 21 N7 -0.1308 -4.1410 1.0298 N.3 1 noname -0.0852 22 C14 -2.5180 0.2569 0.1203 C.3 1 noname 0.0380 23 C15 -1.4013 0.3847 -2.1547 C.3 1 noname 0.0299 24 C16 -0.3788 -4.3687 2.4271 C.3 1 noname 0.0365 25 C17 -0.5452 -5.0395 0.0012 C.3 1 noname 0.0284 26 C18 -2.8367 1.7722 -0.0344 C.3 1 noname 0.0625 27 C19 -2.3198 0.0683 1.6457 C.3 1 noname -0.0468 28 C20 -1.2094 1.9173 -1.9921 C.3 1 noname 0.0600 29 C21 -1.5821 -5.3482 2.6649 C.3 1 noname 0.0625 30 C22 -0.6634 -3.0339 3.1187 C.3 1 noname -0.0469 31 C23 -2.0817 -5.2779 0.1844 C.3 1 noname 0.0599 32 O2 -1.8767 2.5250 -0.8393 O.3 1 noname -0.3783 33 O3 -2.5421 -5.4409 1.5664 O.3 1 noname -0.3783 34 H1 10.1584 -0.1310 -1.1250 H 1 noname 0.1275 35 H2 10.8985 1.4541 -1.1250 H 1 noname 0.1275 36 H3 8.9057 -1.3509 -0.2532 H 1 noname 0.0647 37 H4 4.5882 1.2572 0.1397 H 1 noname 0.0846 38 H5 6.7140 -2.5677 -0.1090 H 1 noname 0.0631 39 H6 4.9350 -3.3636 1.1110 H 1 noname 0.0645 40 H7 2.6713 -4.3173 1.3646 H 1 noname 0.0632 41 H8 -3.2613 -0.4635 -0.2210 H 1 noname 0.0493 42 H9 -0.5062 -0.0311 -2.6172 H 1 noname 0.0459 43 H10 -2.3797 0.2016 -2.5991 H 1 noname 0.0459 44 H11 0.5547 -4.8076 2.7794 H 1 noname 0.0492 45 H12 -0.3827 -4.5091 -0.9370 H 1 noname 0.0459 46 H13 -0.0201 -5.9744 0.1969 H 1 noname 0.0459 47 H14 -3.7707 1.8426 -0.5921 H 1 noname 0.0582 48 H15 -2.7608 2.2134 0.9594 H 1 noname 0.0582 49 H16 -2.2895 -0.9959 1.8793 H 1 noname 0.0247 50 H17 -1.3828 0.5341 1.9507 H 1 noname 0.0247 51 H18 -3.1479 0.5341 2.1799 H 1 noname 0.0247 52 H19 -0.1482 2.0794 -1.8030 H 1 noname 0.0580 53 H20 -1.6868 2.3836 -2.8540 H 1 noname 0.0580 54 H21 -1.1637 -6.3521 2.7365 H 1 noname 0.0582 55 H22 -2.1639 -4.9401 3.4914 H 1 noname 0.0582 56 H23 -0.6341 -3.1712 4.1996 H 1 noname 0.0247 57 H24 0.0910 -2.3042 2.8246 H 1 noname 0.0247 58 H25 -1.6498 -2.6754 2.8246 H 1 noname 0.0247 59 H26 -2.5822 -4.3716 -0.1565 H 1 noname 0.0580 60 H27 -2.3084 -6.2352 -0.2851 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 22 20 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 24 30 1 33 25 31 1 34 26 32 1 35 28 32 1 36 29 33 1 37 31 33 1 38 3 34 1 39 3 35 1 40 6 36 1 41 7 37 1 42 8 38 1 43 12 39 1 44 14 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 @SUBSTRUCTURE 1 noname 1