@MOLECULE 222592 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 0.1308 1.0212 1.2522 S.3 1 noname -0.0998 2 C1 1.3168 1.8796 0.3304 C.2 1 noname 0.0139 3 C2 -1.4448 1.0550 0.3825 C.3 1 noname -0.0134 4 C3 2.1221 1.2245 -0.6406 C.2 1 noname 0.0592 5 C4 1.5304 3.2626 0.5067 C.2 1 noname 0.0292 6 N1 3.0659 1.9139 -1.3402 N.2 1 noname -0.2275 7 N2 1.9616 -0.0752 -0.9920 N.3 1 noname -0.0869 8 N3 2.4836 3.8819 -0.2500 N.2 1 noname -0.2523 9 C5 3.2781 3.2510 -1.1808 C.2 1 noname 0.0657 10 C6 2.6372 -1.1262 -0.2467 C.3 1 noname 0.0282 11 C7 1.2489 -0.3170 -2.2322 C.3 1 noname 0.0282 12 C8 4.2717 3.9137 -1.9499 C.2 1 noname -0.0182 13 C9 3.1561 -2.2595 -1.1903 C.3 1 noname 0.0599 14 C10 2.1528 -1.1530 -3.1946 C.3 1 noname 0.0599 15 C11 4.4453 5.3191 -1.7474 C.2 1 noname -0.0128 16 C12 5.0803 3.1656 -2.8805 C.2 1 noname -0.0128 17 O1 3.3210 -1.7650 -2.5537 O.3 1 noname -0.3786 18 C13 5.4473 5.9854 -2.4763 C.2 1 noname -0.0220 19 C14 6.0865 3.8305 -3.6236 C.2 1 noname -0.0220 20 C15 6.2499 5.2309 -3.4184 C.2 1 noname -0.0042 21 N4 7.2051 5.7838 -4.2128 N.3 1 noname -0.1235 22 C16 6.9662 7.0728 -4.7031 C.2 1 noname 0.1206 23 O2 5.8172 7.5452 -4.5655 O.2 1 noname -0.2543 24 N5 7.9197 7.8620 -5.3321 N.3 1 noname -0.1243 25 C17 7.6495 9.1551 -5.5942 C.2 1 noname -0.0216 26 C18 8.7292 9.7477 -6.2782 C.2 1 noname 0.0191 27 C19 6.4707 9.9161 -5.2374 C.2 1 noname -0.0182 28 N6 8.5785 11.0537 -6.6118 N.2 1 noname -0.2575 29 C20 6.3317 11.2697 -5.5881 C.2 1 noname -0.0258 30 C21 7.4479 11.7814 -6.3111 C.2 1 noname 0.0252 31 N7 7.3968 13.0164 -6.8567 N.3 1 noname -0.0971 32 C22 7.7951 14.2112 -6.1256 C.3 1 noname 0.0281 33 C23 7.1222 13.0875 -8.2788 C.3 1 noname 0.0281 34 C24 8.7662 15.1276 -6.9709 C.3 1 noname 0.0599 35 C25 8.3850 13.6298 -9.0200 C.3 1 noname 0.0599 36 O3 9.2051 14.6167 -8.2874 O.3 1 noname -0.3786 37 H1 -2.2592 1.0725 1.1068 H 1 noname 0.0347 38 H2 -1.4956 1.9463 -0.2429 H 1 noname 0.0347 39 H3 -1.5337 0.1667 -0.2429 H 1 noname 0.0347 40 H4 0.9605 3.8511 1.2257 H 1 noname 0.0853 41 H5 3.5074 -0.6424 0.1970 H 1 noname 0.0459 42 H6 1.8675 -1.5570 0.3937 H 1 noname 0.0459 43 H7 0.3891 -0.9290 -1.9596 H 1 noname 0.0459 44 H8 1.0987 0.6660 -2.6784 H 1 noname 0.0459 45 H9 4.1588 -2.5316 -0.8608 H 1 noname 0.0580 46 H10 2.3780 -3.0202 -1.2534 H 1 noname 0.0580 47 H11 1.5558 -1.9987 -3.5358 H 1 noname 0.0580 48 H12 2.5744 -0.4560 -3.9190 H 1 noname 0.0580 49 H13 3.8221 5.8750 -1.0469 H 1 noname 0.0630 50 H14 4.9307 2.0953 -3.0225 H 1 noname 0.0630 51 H15 5.5973 7.0530 -2.3161 H 1 noname 0.0639 52 H16 6.7130 3.2838 -4.3284 H 1 noname 0.0639 53 H17 8.0453 5.2659 -4.4269 H 1 noname 0.1385 54 H18 8.8197 7.4915 -5.6019 H 1 noname 0.1385 55 H19 9.6447 9.2167 -6.5389 H 1 noname 0.0857 56 H20 5.6556 9.4514 -4.6827 H 1 noname 0.0641 57 H21 5.4527 11.8593 -5.3274 H 1 noname 0.0656 58 H22 6.8681 14.7636 -5.9721 H 1 noname 0.0459 59 H23 8.3549 13.8373 -5.2683 H 1 noname 0.0459 60 H24 6.9597 12.0576 -8.5966 H 1 noname 0.0459 61 H25 6.3251 13.8231 -8.3859 H 1 noname 0.0459 62 H26 8.2036 16.0279 -7.2182 H 1 noname 0.0580 63 H27 9.6927 15.2031 -6.4017 H 1 noname 0.0580 64 H28 9.0515 12.7780 -9.1552 H 1 noname 0.0580 65 H29 8.0197 14.1792 -9.8877 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 16 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 36 1 41 3 37 1 42 3 38 1 43 3 39 1 44 5 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 13 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 15 49 1 54 16 50 1 55 18 51 1 56 19 52 1 57 21 53 1 58 24 54 1 59 26 55 1 60 27 56 1 61 29 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1