@MOLECULE 50308780 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 0.4276 3.3626 5.6002 O.2 1 noname -0.2544 2 C1 0.3806 2.8900 6.7564 C.2 1 noname 0.1200 3 N1 0.6486 1.5932 6.9615 N.3 1 noname -0.1235 4 N2 0.0621 3.6801 7.7908 N.3 1 noname -0.1263 5 C2 0.9670 0.8031 5.9271 C.2 1 noname -0.0032 6 C3 -0.2059 4.9769 7.5857 C.2 1 noname -0.0204 7 C4 0.6233 -0.5849 5.9966 C.2 1 noname -0.0218 8 C5 1.6356 1.3857 4.8027 C.2 1 noname -0.0218 9 C6 -0.5362 5.7965 8.6586 C.2 1 noname -0.0309 10 C7 -0.1535 5.5025 6.3000 C.2 1 noname -0.0309 11 C8 0.9588 -1.4270 4.8966 C.2 1 noname -0.0117 12 C9 1.9660 0.5326 3.7081 C.2 1 noname -0.0117 13 C10 -0.8142 7.1417 8.4459 C.2 1 noname -0.0417 14 C11 -0.4315 6.8477 6.0872 C.2 1 noname -0.0417 15 C12 1.6287 -0.8779 3.7430 C.2 1 noname -0.0180 16 C13 -0.7618 7.6673 7.1602 C.2 1 noname -0.0423 17 C14 1.9397 -1.7525 2.6573 C.2 1 noname 0.0791 18 C15 -1.0538 9.0802 6.9367 C.3 1 noname 0.0683 19 N3 2.5182 -1.2065 1.5580 N.2 1 noname -0.2467 20 N4 1.7220 -3.1095 2.6339 N.2 1 noname -0.2311 21 O2 -2.4428 9.2434 6.6910 O.3 1 noname -0.3915 22 C16 2.9282 -1.9115 0.4783 C.2 1 noname 0.0925 23 C17 2.0879 -3.8630 1.5605 C.2 1 noname 0.1486 24 N5 3.6195 -1.2065 -0.4415 N.3 1 noname -0.0765 25 C18 2.7027 -3.2956 0.4695 C.2 1 noname 0.0332 26 N6 1.9955 -5.1681 1.2945 N.3 1 noname 0.0757 27 C19 2.9570 -0.6306 -1.5995 C.3 1 noname 0.0282 28 C20 4.9686 -0.8250 -0.0696 C.3 1 noname 0.0282 29 N7 2.9833 -4.2694 -0.4010 N.2 1 noname -0.1446 30 N8 2.5373 -5.3692 0.1283 N.2 1 noname -0.2129 31 C21 1.4167 -6.1493 2.1253 C.3 1 noname 0.0012 32 C22 3.4387 0.8225 -1.9307 C.3 1 noname 0.0599 33 C23 5.0157 0.7205 0.0939 C.3 1 noname 0.0599 34 C24 2.4696 -7.2003 2.4829 C.3 1 noname -0.0446 35 C25 0.2556 -6.8206 1.3890 C.3 1 noname -0.0446 36 O3 4.2343 1.4692 -0.8789 O.3 1 noname -0.3786 37 H1 0.6105 1.2112 7.8957 H 1 noname 0.1385 38 H2 0.0241 3.2981 8.7250 H 1 noname 0.1385 39 H3 0.1156 -0.9930 6.8706 H 1 noname 0.0639 40 H4 1.8855 2.4464 4.7807 H 1 noname 0.0639 41 H5 -0.5772 5.3843 9.6669 H 1 noname 0.0639 42 H6 0.1055 4.8598 5.4586 H 1 noname 0.0639 43 H7 0.7044 -2.4861 4.9374 H 1 noname 0.0630 44 H8 2.4765 0.9588 2.8444 H 1 noname 0.0630 45 H9 -1.0732 7.7844 9.2873 H 1 noname 0.0626 46 H10 -0.3904 7.2599 5.0790 H 1 noname 0.0626 47 H11 -0.8443 9.6050 7.8688 H 1 noname 0.0614 48 H12 -0.5442 9.3745 6.0192 H 1 noname 0.0614 49 H13 -2.9114 9.2985 7.5271 H 1 noname 0.2105 50 H14 3.2557 -1.2693 -2.4308 H 1 noname 0.0459 51 H15 1.9079 -0.5672 -1.3105 H 1 noname 0.0459 52 H16 5.1459 -1.2753 0.9071 H 1 noname 0.0459 53 H17 5.5981 -1.0962 -0.9171 H 1 noname 0.0459 54 H18 1.0736 -5.6089 3.0074 H 1 noname 0.0522 55 H19 4.1232 0.7431 -2.7753 H 1 noname 0.0580 56 H20 2.5445 1.4408 -2.0102 H 1 noname 0.0580 57 H21 4.5458 0.9515 1.0498 H 1 noname 0.0580 58 H22 6.0444 1.0270 -0.0959 H 1 noname 0.0580 59 H23 2.5496 -7.2802 3.5671 H 1 noname 0.0250 60 H24 2.1759 -8.1646 2.0683 H 1 noname 0.0250 61 H25 3.4334 -6.9049 2.0683 H 1 noname 0.0250 62 H26 -0.4482 -7.2276 2.1150 H 1 noname 0.0250 63 H27 -0.2515 -6.0858 0.7637 H 1 noname 0.0250 64 H28 0.6394 -7.6268 0.7637 H 1 noname 0.0250 @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 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 22 24 1 26 22 25 2 27 23 26 1 28 23 25 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 29 30 2 37 31 34 1 38 31 35 1 39 32 36 1 40 33 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 18 47 1 52 18 48 1 53 21 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 31 54 1 59 32 55 1 60 32 56 1 61 33 57 1 62 33 58 1 63 34 59 1 64 34 60 1 65 34 61 1 66 35 62 1 67 35 63 1 68 35 64 1 @SUBSTRUCTURE 1 noname 1