@MOLECULE 222571 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0276 1.2679 0.9565 S.3 1 noname -0.0998 2 C1 0.9668 1.9285 -0.2956 C.2 1 noname 0.0139 3 C2 -0.6309 -0.3513 0.4521 C.3 1 noname -0.0134 4 C3 2.3668 1.6946 -0.3346 C.2 1 noname 0.0592 5 C4 0.4258 2.7241 -1.3248 C.2 1 noname 0.0292 6 N1 3.1355 2.2418 -1.3180 N.2 1 noname -0.2275 7 N2 3.0148 0.8701 0.5207 N.3 1 noname -0.0869 8 N3 1.2618 3.2165 -2.2864 N.2 1 noname -0.2523 9 C5 2.6191 3.0026 -2.3231 C.2 1 noname 0.0657 10 C6 3.4958 1.3721 1.7982 C.3 1 noname 0.0282 11 C7 3.3374 -0.4524 0.0205 C.3 1 noname 0.0282 12 C8 3.4704 3.5252 -3.3262 C.2 1 noname -0.0182 13 C9 4.8847 0.7632 2.1718 C.3 1 noname 0.0599 14 C10 4.8804 -0.6703 0.1074 C.3 1 noname 0.0599 15 C11 2.8969 4.3189 -4.3690 C.2 1 noname -0.0128 16 C12 4.8865 3.2647 -3.2436 C.2 1 noname -0.0128 17 O1 5.5856 0.2614 0.9936 O.3 1 noname -0.3786 18 C13 3.7518 4.8865 -5.3417 C.2 1 noname -0.0220 19 C14 5.7565 3.8275 -4.2049 C.2 1 noname -0.0220 20 C15 5.1783 4.6339 -5.2323 C.2 1 noname -0.0042 21 N4 6.1466 5.0975 -6.0760 N.3 1 noname -0.1236 22 C16 5.8699 5.1939 -7.4372 C.2 1 noname 0.1199 23 O2 4.8336 4.5867 -7.7836 O.2 1 noname -0.2544 24 N5 6.5324 5.8449 -8.5060 N.3 1 noname -0.1297 25 C17 5.9143 5.9559 -9.7400 C.2 1 noname -0.0371 26 C18 6.6852 6.5657 -10.7833 C.2 1 noname 0.0145 27 C19 4.5733 5.4911 -9.9816 C.2 1 noname -0.0384 28 C20 6.0848 6.7013 -12.0728 C.2 1 noname 0.0173 29 C21 3.9896 5.6193 -11.2545 C.2 1 noname -0.0429 30 F1 6.7578 7.2533 -13.0397 F 1 noname -0.1619 31 C22 4.7343 6.2313 -12.3177 C.2 1 noname 0.0184 32 N6 4.1193 6.3452 -13.5681 N.3 1 noname -0.1161 33 C23 4.6512 5.7510 -14.7709 C.3 1 noname 0.0268 34 C24 2.8245 6.9768 -13.7132 C.3 1 noname 0.0268 35 C25 3.6190 4.8753 -15.5714 C.3 1 noname 0.0599 36 C26 1.7509 5.9245 -14.1910 C.3 1 noname 0.0599 37 O3 2.2816 4.7981 -14.9758 O.3 1 noname -0.3786 38 H1 -0.8532 -0.9479 1.3368 H 1 noname 0.0347 39 H2 -1.5363 -0.2324 -0.1429 H 1 noname 0.0347 40 H3 0.1316 -0.8539 -0.1429 H 1 noname 0.0347 41 H4 -0.6375 2.9581 -1.3769 H 1 noname 0.0853 42 H5 3.6358 2.4423 1.6459 H 1 noname 0.0459 43 H6 2.7723 1.0160 2.5315 H 1 noname 0.0459 44 H7 2.8580 -1.1500 0.7072 H 1 noname 0.0459 45 H8 3.0557 -0.4438 -1.0324 H 1 noname 0.0459 46 H9 5.5079 1.5741 2.5487 H 1 noname 0.0580 47 H10 4.7022 -0.1162 2.7893 H 1 noname 0.0580 48 H11 5.0356 -1.6480 0.5637 H 1 noname 0.0580 49 H12 5.2847 -0.4607 -0.8829 H 1 noname 0.0580 50 H13 1.8216 4.4891 -4.4217 H 1 noname 0.0630 51 H14 5.3007 2.6404 -2.4519 H 1 noname 0.0630 52 H15 3.3289 5.4933 -6.1424 H 1 noname 0.0639 53 H16 6.8303 3.6468 -4.1558 H 1 noname 0.0639 54 H17 7.0464 5.3630 -5.7020 H 1 noname 0.1385 55 H18 7.4565 6.2346 -8.3867 H 1 noname 0.1385 56 H19 7.7008 6.9170 -10.6009 H 1 noname 0.0670 57 H20 3.9880 5.0327 -9.1845 H 1 noname 0.0639 58 H21 2.9765 5.2504 -11.4144 H 1 noname 0.0640 59 H22 4.9075 6.6056 -15.3971 H 1 noname 0.0458 60 H23 5.4348 5.0837 -14.4121 H 1 noname 0.0458 61 H24 2.5544 7.3030 -12.7088 H 1 noname 0.0458 62 H25 2.9551 7.7111 -14.5080 H 1 noname 0.0458 63 H26 3.4572 5.3704 -16.5289 H 1 noname 0.0579 64 H27 3.9839 3.8486 -15.5434 H 1 noname 0.0579 65 H28 1.3455 5.4565 -13.2940 H 1 noname 0.0579 66 H29 1.0869 6.4420 -14.8834 H 1 noname 0.0579 @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 1 33 28 31 2 34 29 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 3 38 1 43 3 39 1 44 3 40 1 45 5 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 11 45 1 50 13 46 1 51 13 47 1 52 14 48 1 53 14 49 1 54 15 50 1 55 16 51 1 56 18 52 1 57 19 53 1 58 21 54 1 59 24 55 1 60 26 56 1 61 27 57 1 62 29 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1