@MOLECULE 222590 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.4292 0.5726 5.3221 O.2 1 noname -0.2544 2 C1 2.6350 0.7148 5.0248 C.2 1 noname 0.1197 3 N1 3.4148 1.3433 6.0350 N.3 1 noname -0.1327 4 N2 2.9754 0.2269 3.7573 N.3 1 noname -0.1237 5 C2 2.7970 1.9319 7.1187 C.2 1 noname -0.0524 6 C3 1.9880 -0.1592 2.8979 C.2 1 noname -0.0050 7 C4 3.6361 2.3799 8.1858 C.2 1 noname -0.0356 8 C5 1.3666 2.1046 7.1951 C.2 1 noname -0.0356 9 C6 2.3885 -1.2999 2.1425 C.2 1 noname -0.0221 10 C7 0.6914 0.4755 2.7692 C.2 1 noname -0.0221 11 C8 3.0297 2.9815 9.3376 C.2 1 noname -0.0583 12 C9 0.7664 2.6915 8.3203 C.2 1 noname -0.0583 13 C10 1.4630 -1.8426 1.2182 C.2 1 noname -0.0136 14 C11 -0.2152 -0.0744 1.8419 C.2 1 noname -0.0136 15 C12 1.5898 3.1261 9.4111 C.2 1 noname -0.0307 16 C13 0.1782 -1.2248 1.0740 C.2 1 noname -0.0183 17 N3 0.9540 3.7014 10.5182 N.3 1 noname -0.1327 18 C14 -0.7153 -1.7440 0.1089 C.2 1 noname 0.0538 19 C15 1.2196 5.0559 10.9759 C.3 1 noname 0.0267 20 C16 -0.1274 3.0198 11.2253 C.3 1 noname 0.0267 21 N4 -1.9412 -1.1666 -0.0496 N.2 1 noname -0.2229 22 N5 -0.4200 -2.7874 -0.7405 N.2 1 noname -0.2476 23 C17 -0.0567 5.9572 11.1484 C.3 1 noname 0.0599 24 C18 -1.4842 3.8058 11.0914 C.3 1 noname 0.0599 25 C19 -2.8355 -1.5530 -0.9947 C.2 1 noname 0.0687 26 C20 -1.2721 -3.2590 -1.6984 C.2 1 noname 0.0402 27 O2 -1.3369 5.2516 10.8645 O.3 1 noname -0.3786 28 N6 -3.9487 -0.7756 -1.0785 N.3 1 noname -0.0809 29 C21 -2.5334 -2.6414 -1.8583 C.2 1 noname 0.0397 30 C22 -5.1677 -1.1543 -0.3862 C.3 1 noname 0.0282 31 C23 -3.7930 0.5205 -1.7072 C.3 1 noname 0.0282 32 O3 -3.4128 -3.0663 -2.7903 O.3 1 noname -0.2606 33 C24 -5.8697 0.0714 0.2886 C.3 1 noname 0.0599 34 C25 -4.1184 1.6334 -0.6589 C.3 1 noname 0.0599 35 C26 -3.1919 -2.3642 -4.0046 C.3 1 noname 0.0425 36 O4 -4.9805 1.2209 0.4540 O.3 1 noname -0.3786 37 H1 4.4230 1.3720 5.9820 H 1 noname 0.1385 38 H2 3.9382 0.1531 3.4613 H 1 noname 0.1385 39 H3 4.7182 2.2651 8.1224 H 1 noname 0.0639 40 H4 0.7203 1.7822 6.3788 H 1 noname 0.0639 41 H5 3.3755 -1.7449 2.2681 H 1 noname 0.0639 42 H6 0.4044 1.3474 3.3570 H 1 noname 0.0639 43 H7 3.6618 3.3279 10.1553 H 1 noname 0.0639 44 H8 -0.3171 2.8073 8.3465 H 1 noname 0.0639 45 H9 1.7344 -2.7189 0.6294 H 1 noname 0.0630 46 H10 -1.1987 0.3800 1.7214 H 1 noname 0.0630 47 H11 1.6530 4.9206 11.9667 H 1 noname 0.0458 48 H12 1.8158 5.4939 10.1753 H 1 noname 0.0458 49 H13 -0.2446 2.0663 10.7103 H 1 noname 0.0458 50 H14 0.1650 3.0399 12.2751 H 1 noname 0.0458 51 H15 -0.1146 6.2242 12.2036 H 1 noname 0.0579 52 H16 0.0037 6.7387 10.3910 H 1 noname 0.0579 53 H17 -1.9756 3.4402 10.1898 H 1 noname 0.0579 54 H18 -1.9893 3.7342 12.0546 H 1 noname 0.0579 55 H19 -0.9560 -4.1005 -2.3149 H 1 noname 0.0869 56 H20 -5.8300 -1.5220 -1.1700 H 1 noname 0.0459 57 H21 -4.8396 -1.8240 0.4087 H 1 noname 0.0459 58 H22 -2.7369 0.5956 -1.9661 H 1 noname 0.0459 59 H23 -4.5502 0.5592 -2.4903 H 1 noname 0.0459 60 H24 -6.6449 0.4171 -0.3951 H 1 noname 0.0580 61 H25 -6.1314 -0.2246 1.3045 H 1 noname 0.0580 62 H26 -3.1753 1.9000 -0.1817 H 1 noname 0.0580 63 H27 -4.6999 2.3942 -1.1796 H 1 noname 0.0580 64 H28 -3.0443 -3.0778 -4.8152 H 1 noname 0.0535 65 H29 -4.0564 -1.7379 -4.2247 H 1 noname 0.0535 66 H30 -2.3052 -1.7379 -3.9060 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 1 31 25 29 2 32 26 29 1 33 28 30 1 34 28 31 1 35 29 32 1 36 30 33 1 37 31 34 1 38 32 35 1 39 33 36 1 40 34 36 1 41 3 37 1 42 4 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 12 44 1 49 13 45 1 50 14 46 1 51 19 47 1 52 19 48 1 53 20 49 1 54 20 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 26 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 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 70 35 66 1 @SUBSTRUCTURE 1 noname 1