@MOLECULE 251589 63 68 1 SMALL USER_CHARGES @ATOM 1 S1 1.2287 -4.6607 -1.1354 S 1 noname 0.0495 2 O1 2.5480 -5.5193 -1.3599 O.2 1 noname -0.1896 3 O2 -0.0252 -5.6329 -1.0323 O.2 1 noname -0.1896 4 C1 1.3808 -3.7140 0.3879 C.3 1 noname 0.1278 5 C2 1.0025 -3.5347 -2.5215 C.3 1 noname 0.0469 6 C3 0.1086 -3.0247 0.5519 C.2 1 noname 0.0549 7 C4 2.5076 -2.6869 0.0625 C.3 1 noname -0.0016 8 C5 1.5774 -4.7419 1.5465 C.3 1 noname -0.0016 9 N1 -0.3907 -2.7741 1.7783 N.2 1 noname -0.2362 10 C6 -0.6390 -2.6294 -0.5606 C.2 1 noname 0.0310 11 C7 3.8413 -3.0951 0.7551 C.3 1 noname 0.0488 12 C8 2.4867 -4.1064 2.6334 C.3 1 noname 0.0488 13 C9 -1.6024 -2.2343 2.0379 C.2 1 noname 0.0814 14 O3 -0.1417 -2.7237 -1.8541 O.3 1 noname -0.2578 15 C10 -1.9204 -2.0658 -0.3294 C.2 1 noname 0.0710 16 O4 3.7279 -3.5186 2.1440 O.3 1 noname -0.3811 17 N2 -2.3678 -1.9054 0.9572 N.2 1 noname -0.2218 18 N3 -1.9777 -2.0898 3.3464 N.3 1 noname -0.0092 19 C11 -0.2971 -1.4749 -2.5719 C.3 1 noname 0.0719 20 N4 -2.5738 -1.6445 -1.4742 N.3 1 noname -0.0760 21 C12 -1.1431 -1.8272 4.3888 C.2 1 noname 0.0069 22 C13 -3.2111 -2.2096 3.8582 C.2 1 noname -0.0763 23 C14 -1.8197 -1.1843 -2.6498 C.3 1 noname 0.0633 24 C15 -4.0109 -1.6925 -1.5597 C.3 1 noname 0.0286 25 N5 -1.8166 -1.7743 5.5540 N.2 1 noname -0.2445 26 N6 0.1791 -1.6446 4.2710 N.3 1 noname -0.0922 27 C16 -3.1031 -2.0140 5.2551 C.2 1 noname 0.0046 28 C17 -4.4710 -2.5041 3.2457 C.2 1 noname -0.0367 29 C18 -2.1701 0.3179 -2.7842 C.3 1 noname 0.0650 30 C19 -4.5827 -0.4212 -2.2565 C.3 1 noname 0.0600 31 C20 0.5193 -0.3581 4.7371 C.3 1 noname -0.0089 32 C21 -4.2233 -2.0884 6.1300 C.2 1 noname -0.0101 33 C22 -5.6032 -2.5822 4.1063 C.2 1 noname -0.0473 34 O5 -3.6145 0.5473 -2.7944 O.3 1 noname -0.3782 35 C23 -5.4808 -2.3782 5.5186 C.2 1 noname -0.0437 36 H1 0.8533 -4.1093 -3.4357 H 1 noname 0.0426 37 H2 0.1302 -2.9066 -2.3407 H 1 noname 0.0426 38 H3 1.8870 -2.9066 -2.6274 H 1 noname 0.0426 39 H4 2.6844 -2.7502 -1.0112 H 1 noname 0.0313 40 H5 2.2034 -1.7406 0.5099 H 1 noname 0.0313 41 H6 0.6002 -4.8968 2.0041 H 1 noname 0.0313 42 H7 2.1254 -5.5880 1.1321 H 1 noname 0.0313 43 H8 4.2060 -3.9818 0.2365 H 1 noname 0.0567 44 H9 4.4587 -2.1980 0.8010 H 1 noname 0.0567 45 H10 1.9362 -3.2626 3.0493 H 1 noname 0.0567 46 H11 2.8128 -4.9181 3.2837 H 1 noname 0.0567 47 H12 0.1686 -0.7085 -1.9524 H 1 noname 0.0589 48 H13 0.0708 -1.6573 -3.5817 H 1 noname 0.0589 49 H14 -2.1426 -1.7645 -3.5142 H 1 noname 0.0520 50 H15 -4.2254 -2.5477 -2.2006 H 1 noname 0.0459 51 H16 -4.3538 -1.6871 -0.5251 H 1 noname 0.0459 52 H17 0.8035 -2.3464 3.8998 H 1 noname 0.1306 53 H18 -4.5641 -2.6618 2.1712 H 1 noname 0.0643 54 H19 -1.8088 0.8158 -1.8844 H 1 noname 0.0583 55 H20 -1.8228 0.6443 -3.7645 H 1 noname 0.0583 56 H21 -5.1189 -0.7718 -3.1384 H 1 noname 0.0580 57 H22 -5.1107 0.1385 -1.4844 H 1 noname 0.0580 58 H23 0.5201 -0.3550 5.8271 H 1 noname 0.0396 59 H24 1.5108 -0.0899 4.3723 H 1 noname 0.0396 60 H25 -0.2100 0.3652 4.3723 H 1 noname 0.0396 61 H26 -4.1240 -1.9327 7.2043 H 1 noname 0.0645 62 H27 -6.5805 -2.8020 3.6766 H 1 noname 0.0623 63 H28 -6.3697 -2.4455 6.1459 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 1 23 18 22 1 24 23 19 1 25 20 24 1 26 23 20 1 27 21 25 2 28 21 26 1 29 22 27 2 30 22 28 1 31 23 29 1 32 24 30 1 33 25 27 1 34 26 31 1 35 27 32 1 36 28 33 2 37 29 34 1 38 30 34 1 39 32 35 2 40 33 35 1 41 5 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 12 46 1 52 19 47 1 53 19 48 1 54 23 49 1 55 24 50 1 56 24 51 1 57 26 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 33 62 1 68 35 63 1 @SUBSTRUCTURE 1 noname 1