@MOLECULE 222614 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.8078 0.9410 4.2070 O.2 1 noname -0.2544 2 C1 3.2405 2.0385 3.7937 C.2 1 noname 0.1197 3 N1 4.0243 2.7522 4.7441 N.3 1 noname -0.1327 4 N2 2.8670 2.3445 2.4792 N.3 1 noname -0.1237 5 C2 4.0705 2.3322 6.0578 C.2 1 noname -0.0525 6 C3 1.9390 1.5695 1.8465 C.2 1 noname -0.0050 7 C4 5.0145 2.9741 6.9187 C.2 1 noname -0.0357 8 C5 3.2084 1.2921 6.5668 C.2 1 noname -0.0357 9 C6 2.2588 1.4224 0.4658 C.2 1 noname -0.0221 10 C7 0.7890 0.9521 2.4762 C.2 1 noname -0.0221 11 C8 5.1019 2.5510 8.2860 C.2 1 noname -0.0584 12 C9 3.2890 0.8724 7.9037 C.2 1 noname -0.0584 13 C10 1.4045 0.6229 -0.3323 C.2 1 noname -0.0136 14 C11 -0.0528 0.1645 1.6673 C.2 1 noname -0.0136 15 C12 4.2456 1.4889 8.7767 C.2 1 noname -0.0308 16 C13 0.2599 0.0088 0.2722 C.2 1 noname -0.0183 17 N3 4.2990 1.0410 10.1026 N.3 1 noname -0.1341 18 C14 -0.6146 -0.7414 -0.5469 C.2 1 noname 0.0538 19 C15 4.0664 1.9094 11.2468 C.3 1 noname 0.0159 20 C16 4.4691 -0.3724 10.4341 C.3 1 noname 0.0159 21 N4 -1.7142 -1.3292 0.0071 N.2 1 noname -0.2229 22 N5 -0.4652 -0.8919 -1.9082 N.2 1 noname -0.2476 23 C17 2.9983 1.4020 12.2842 C.3 1 noname 0.0112 24 C18 3.1939 -0.9650 11.1345 C.3 1 noname 0.0112 25 C19 -2.6430 -2.0094 -0.7113 C.2 1 noname 0.0687 26 C20 -1.3348 -1.5846 -2.7011 C.2 1 noname 0.0402 27 N6 2.4146 0.0355 11.9482 N.3 1 noname -0.3037 28 N7 -3.7304 -2.4137 -0.0009 N.3 1 noname -0.0809 29 C21 -2.4760 -2.1768 -2.1136 C.2 1 noname 0.0397 30 C22 1.9311 -0.6022 13.1717 C.3 1 noname -0.0132 31 C23 -3.7970 -3.7569 0.5466 C.3 1 noname 0.0282 32 C24 -4.6981 -1.3931 0.3473 C.3 1 noname 0.0282 33 O2 -3.3683 -2.8710 -2.8515 O.3 1 noname -0.2606 34 C25 -4.3848 -3.7758 1.9973 C.3 1 noname 0.0599 35 C26 -4.7710 -1.2760 1.9042 C.3 1 noname 0.0599 36 C27 -4.3759 -1.9907 -3.3271 C.3 1 noname 0.0425 37 O3 -4.3461 -2.4665 2.6484 O.3 1 noname -0.3786 38 H1 4.5562 3.5699 4.4822 H 1 noname 0.1385 39 H2 3.2689 3.1283 1.9849 H 1 noname 0.1385 40 H3 5.6551 3.7705 6.5401 H 1 noname 0.0639 41 H4 2.4743 0.8090 5.9220 H 1 noname 0.0639 42 H5 3.1329 1.9080 0.0319 H 1 noname 0.0639 43 H6 0.5621 1.0774 3.5350 H 1 noname 0.0639 44 H7 5.8173 3.0355 8.9505 H 1 noname 0.0639 45 H8 2.6231 0.0848 8.2563 H 1 noname 0.0639 46 H9 1.6236 0.4831 -1.3908 H 1 noname 0.0630 47 H10 -0.9263 -0.3134 2.1108 H 1 noname 0.0630 48 H11 5.0270 1.9251 11.7617 H 1 noname 0.0448 49 H12 3.6703 2.8233 10.8041 H 1 noname 0.0448 50 H13 4.5804 -0.8751 9.4733 H 1 noname 0.0448 51 H14 5.2831 -0.3952 11.1587 H 1 noname 0.0448 52 H15 3.5260 1.2637 13.2279 H 1 noname 0.0443 53 H16 2.1583 2.0942 12.2259 H 1 noname 0.0443 54 H17 2.5150 -1.2692 10.3378 H 1 noname 0.0443 55 H18 3.5495 -1.6992 11.8574 H 1 noname 0.0443 56 H19 -1.1249 -1.6622 -3.7679 H 1 noname 0.0869 57 H20 1.9757 -1.6854 13.0589 H 1 noname 0.0394 58 H21 2.5563 -0.2983 14.0113 H 1 noname 0.0394 59 H22 0.9009 -0.2983 13.3571 H 1 noname 0.0394 60 H23 -4.4979 -4.2860 -0.0990 H 1 noname 0.0459 61 H24 -2.7591 -4.0840 0.6081 H 1 noname 0.0459 62 H25 -4.2942 -0.4600 -0.0454 H 1 noname 0.0459 63 H26 -5.6580 -1.7650 -0.0110 H 1 noname 0.0459 64 H27 -5.4456 -4.0120 1.9134 H 1 noname 0.0580 65 H28 -3.7325 -4.4053 2.6024 H 1 noname 0.0580 66 H29 -4.0531 -0.5090 2.1948 H 1 noname 0.0580 67 H30 -5.8241 -1.1621 2.1611 H 1 noname 0.0580 68 H31 -4.8930 -1.5391 -2.4805 H 1 noname 0.0535 69 H32 -3.9186 -1.2085 -3.9330 H 1 noname 0.0535 70 H33 -5.0897 -2.5490 -3.9330 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 27 30 1 34 28 31 1 35 28 32 1 36 29 33 1 37 31 34 1 38 32 35 1 39 33 36 1 40 34 37 1 41 35 37 1 42 3 38 1 43 4 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 19 48 1 53 19 49 1 54 20 50 1 55 20 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 24 55 1 60 26 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 34 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 36 70 1 @SUBSTRUCTURE 1 noname 1