@MOLECULE 174485 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 5.1683 3.4909 -0.7286 O.3 1 noname -0.3783 2 C1 4.0412 3.7670 0.1524 C.3 1 noname 0.0625 3 C2 4.8475 2.8594 -2.0064 C.3 1 noname 0.0600 4 C3 3.2476 2.4568 0.4618 C.3 1 noname 0.0380 5 C4 3.7903 1.7190 -1.9022 C.3 1 noname 0.0299 6 N1 3.6156 1.3943 -0.5013 N.3 1 noname -0.0528 7 C5 3.4631 2.2067 1.9718 C.3 1 noname -0.0468 8 C6 3.8716 0.0970 -0.1715 C.2 1 noname 0.0954 9 N2 5.0075 -0.5384 -0.5684 N.2 1 noname -0.2299 10 N3 2.9799 -0.5838 0.5890 N.2 1 noname -0.2366 11 C7 5.2710 -1.8017 -0.1772 C.2 1 noname 0.0515 12 C8 3.1636 -1.8561 1.0084 C.2 1 noname 0.0567 13 N4 6.4259 -2.4136 -0.5603 N.2 1 noname -0.2030 14 C9 4.3687 -2.5125 0.6749 C.2 1 noname -0.0105 15 N5 2.1499 -2.3667 1.7697 N.3 1 noname -0.0852 16 C10 6.7810 -3.6705 -0.1456 C.2 1 noname 0.0303 17 C11 4.7064 -3.7974 1.1556 C.2 1 noname -0.0133 18 C12 2.1646 -2.4000 3.2427 C.3 1 noname 0.0365 19 C13 0.9930 -2.7907 1.0161 C.3 1 noname 0.0284 20 C14 8.0173 -4.2523 -0.5993 C.2 1 noname -0.0272 21 C15 5.9189 -4.3701 0.7523 C.2 1 noname -0.0090 22 C16 0.7531 -2.1037 3.8420 C.3 1 noname 0.0625 23 C17 3.1672 -1.5045 4.0050 C.3 1 noname -0.0469 24 C18 -0.2668 -2.0413 1.5492 C.3 1 noname 0.0599 25 C19 9.1340 -3.4034 -0.8514 C.2 1 noname -0.0251 26 C20 8.1930 -5.6708 -0.8165 C.2 1 noname -0.0332 27 O2 -0.1816 -1.4990 2.9035 O.3 1 noname -0.3783 28 C21 10.3524 -3.9604 -1.3203 C.2 1 noname -0.0398 29 C22 9.4054 -6.2594 -1.2554 C.2 1 noname -0.0505 30 C23 10.4885 -5.3674 -1.5083 C.2 1 noname -0.0428 31 C24 11.4286 -3.0305 -1.6713 C.3 1 noname 0.0235 32 N6 11.4255 -2.7183 -3.1131 N.3 1 noname -0.2963 33 C25 12.5640 -1.8463 -3.3786 C.3 1 noname 0.0247 34 C26 10.3144 -1.8421 -3.5592 C.3 1 noname 0.0012 35 C27 12.2528 -1.4083 -4.8245 C.3 1 noname 0.0680 36 C28 10.7317 -1.3007 -4.9154 C.3 1 noname -0.0129 37 O3 12.7120 -2.4017 -5.7293 O.3 1 noname -0.3916 38 H1 4.4849 4.1147 1.0853 H 1 noname 0.0582 39 H2 3.3859 4.4253 -0.4180 H 1 noname 0.0582 40 H3 4.4002 3.6560 -2.6008 H 1 noname 0.0580 41 H4 5.7825 2.3996 -2.3268 H 1 noname 0.0580 42 H5 2.1735 2.4586 0.2764 H 1 noname 0.0493 43 H6 2.8305 2.1109 -2.2386 H 1 noname 0.0459 44 H7 4.2061 0.8241 -2.3652 H 1 noname 0.0459 45 H8 3.4902 1.1338 2.1622 H 1 noname 0.0247 46 H9 4.4065 2.6549 2.2834 H 1 noname 0.0247 47 H10 2.6444 2.6549 2.5348 H 1 noname 0.0247 48 H11 4.0411 -4.3391 1.8279 H 1 noname 0.0632 49 H12 2.5194 -3.4264 3.3360 H 1 noname 0.0492 50 H13 1.1753 -2.4628 -0.0073 H 1 noname 0.0459 51 H14 0.8749 -3.8519 1.2355 H 1 noname 0.0459 52 H15 6.1900 -5.3541 1.1349 H 1 noname 0.0645 53 H16 0.3028 -3.0647 4.0906 H 1 noname 0.0582 54 H17 0.8863 -1.3477 4.6158 H 1 noname 0.0582 55 H18 3.0249 -1.6316 5.0781 H 1 noname 0.0247 56 H19 4.1848 -1.7889 3.7372 H 1 noname 0.0247 57 H20 2.9991 -0.4614 3.7372 H 1 noname 0.0247 58 H21 -0.3918 -1.1589 0.9217 H 1 noname 0.0580 59 H22 -1.0643 -2.7816 1.6137 H 1 noname 0.0580 60 H23 9.0562 -2.3289 -0.6857 H 1 noname 0.0633 61 H24 7.3538 -6.3427 -0.6369 H 1 noname 0.0629 62 H25 9.4996 -7.3368 -1.3907 H 1 noname 0.0622 63 H26 11.4411 -5.7697 -1.8528 H 1 noname 0.0626 64 H27 11.2061 -2.0978 -1.1529 H 1 noname 0.0481 65 H28 12.3623 -3.5560 -1.4711 H 1 noname 0.0481 66 H29 12.4872 -0.9852 -2.7147 H 1 noname 0.0457 67 H30 13.4642 -2.4609 -3.3721 H 1 noname 0.0457 68 H31 9.4419 -2.4786 -3.7064 H 1 noname 0.0431 69 H32 10.2665 -1.0040 -2.8640 H 1 noname 0.0431 70 H33 12.7683 -0.4990 -5.1337 H 1 noname 0.0614 71 H34 10.3803 -1.9893 -5.6838 H 1 noname 0.0306 72 H35 10.4605 -0.2461 -4.9633 H 1 noname 0.0306 73 H36 13.0574 -3.1490 -5.2356 H 1 noname 0.2104 @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 28 31 1 35 29 30 1 36 31 32 1 37 32 33 1 38 32 34 1 39 35 33 1 40 34 36 1 41 35 37 1 42 35 36 1 43 2 38 1 44 2 39 1 45 3 40 1 46 3 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 7 45 1 51 7 46 1 52 7 47 1 53 17 48 1 54 18 49 1 55 19 50 1 56 19 51 1 57 21 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 25 60 1 66 26 61 1 67 29 62 1 68 30 63 1 69 31 64 1 70 31 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 37 73 1 @SUBSTRUCTURE 1 noname 1