@MOLECULE 70199405 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 0.2834 -0.4857 -2.6873 O.3 1 noname -0.2735 2 N1 3.2419 -5.6923 -2.6898 N.3 1 noname -0.3086 3 N2 0.0500 -3.8099 -1.6272 N.3 1 noname -0.3079 4 C1 0.9491 -4.9544 -1.9521 C.3 1 noname 0.0267 5 C2 2.5243 -4.7730 -1.7651 C.3 1 noname 0.0476 6 C3 0.5475 -5.3349 -3.4117 C.3 1 noname -0.0347 7 C4 1.5791 -4.9806 -4.5167 C.3 1 noname -0.0391 8 C5 3.0159 -5.4312 -4.1424 C.3 1 noname -0.0041 9 C6 3.2118 -3.4313 -1.8638 C.2 1 noname -0.0468 10 C7 0.3276 -2.9453 -0.4733 C.3 1 noname 0.0235 11 C8 -0.3840 -1.6337 -0.4766 C.2 1 noname -0.0205 12 C9 -0.2537 -0.5581 -1.4252 C.2 1 noname -0.0023 13 C10 -0.8646 0.6680 -1.1733 C.2 1 noname -0.0244 14 C11 -1.9903 -0.2253 0.7564 C.2 1 noname -0.0653 15 C12 -1.2752 -1.4357 0.6084 C.2 1 noname -0.0514 16 C13 -0.5458 1.7174 -2.1183 C.3 1 noname 0.0318 17 C14 4.5535 -3.2079 -1.4473 C.2 1 noname -0.0519 18 C15 2.5798 -2.3162 -2.4638 C.2 1 noname -0.0519 19 C16 -1.7620 0.8399 -0.1287 C.2 1 noname -0.0544 20 C17 -3.0379 -0.0863 1.7776 C.3 1 noname 0.0078 21 C18 0.3171 0.9228 -3.0774 C.3 1 noname 0.0575 22 C19 5.1537 -1.9273 -1.4482 C.2 1 noname -0.0591 23 C20 3.1196 -1.0103 -2.4292 C.2 1 noname -0.0591 24 C21 -2.4173 0.4277 3.0782 C.3 1 noname -0.0587 25 C22 -3.6908 -1.4473 2.0270 C.3 1 noname -0.0587 26 C23 4.3937 -0.8289 -1.8842 C.2 1 noname -0.0613 27 H1 0.6279 -5.8409 -1.3798 H 1 noname 0.0484 28 H2 2.7150 -5.1528 -0.7647 H 1 noname 0.0532 29 H3 -0.4141 -4.8821 -3.6537 H 1 noname 0.0283 30 H4 0.4769 -6.4226 -3.4188 H 1 noname 0.0283 31 H5 1.2833 -5.4513 -5.4543 H 1 noname 0.0280 32 H6 1.5990 -3.8935 -4.5933 H 1 noname 0.0280 33 H7 3.2792 -6.3196 -4.7165 H 1 noname 0.0428 34 H8 3.6741 -4.6242 -4.4640 H 1 noname 0.0428 35 H9 4.2438 -5.6626 -2.4902 H 1 noname 0.1228 36 H10 -0.9168 -4.1383 -1.5820 H 1 noname 0.1229 37 H11 0.0962 -3.4820 0.4468 H 1 noname 0.0479 38 H12 1.3949 -2.7371 -0.5490 H 1 noname 0.0479 39 H13 -1.4459 -2.1904 1.2897 H 1 noname 0.0629 40 H14 -1.4554 2.0367 -2.6271 H 1 noname 0.0340 41 H15 -0.0863 2.5994 -1.6722 H 1 noname 0.0340 42 H16 5.1100 -4.0117 -1.1638 H 1 noname 0.0626 43 H17 1.6756 -2.4485 -2.9082 H 1 noname 0.0626 44 H18 -2.2743 1.7178 -0.0607 H 1 noname 0.0629 45 H19 -3.7919 0.6203 1.4307 H 1 noname 0.0346 46 H20 -0.0725 1.0289 -4.0898 H 1 noname 0.0575 47 H21 1.3437 1.2750 -2.9762 H 1 noname 0.0575 48 H22 6.1498 -1.7986 -1.1913 H 1 noname 0.0622 49 H23 2.6658 -0.1766 -2.8218 H 1 noname 0.0622 50 H24 -3.1943 0.5308 3.8356 H 1 noname 0.0236 51 H25 -1.9521 1.3973 2.9005 H 1 noname 0.0236 52 H26 -1.6633 -0.2789 3.4250 H 1 noname 0.0236 53 H27 -4.4678 -1.3442 2.7844 H 1 noname 0.0236 54 H28 -4.1329 -1.8135 1.1004 H 1 noname 0.0236 55 H29 -2.9367 -2.1539 2.3739 H 1 noname 0.0236 56 H30 4.7767 0.1128 -1.8020 H 1 noname 0.0622 @BOND 1 1 12 1 2 1 21 1 3 2 5 1 4 2 8 1 5 2 35 1 6 4 3 1 7 3 10 1 8 3 36 1 9 4 5 1 10 4 6 1 11 4 27 1 12 5 9 1 13 5 28 1 14 6 7 1 15 6 29 1 16 6 30 1 17 7 8 1 18 7 31 1 19 7 32 1 20 8 33 1 21 8 34 1 22 9 17 2 23 9 18 1 24 10 11 1 25 10 37 1 26 10 38 1 27 11 12 1 28 11 15 2 29 12 13 2 30 13 16 1 31 13 19 1 32 14 15 1 33 14 19 2 34 14 20 1 35 15 39 1 36 16 21 1 37 16 40 1 38 16 41 1 39 17 22 1 40 17 42 1 41 18 23 2 42 18 43 1 43 19 44 1 44 20 24 1 45 20 25 1 46 20 45 1 47 21 46 1 48 21 47 1 49 22 26 2 50 22 48 1 51 23 26 1 52 23 49 1 53 24 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 25 55 1 59 26 56 1 @SUBSTRUCTURE 1 noname 1