@MOLECULE 117067040 52 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.5464 -1.9338 1.5312 S.3 1 noname -0.1167 2 O1 -10.3729 -2.7184 2.1838 O.3 1 noname -0.3962 3 N1 -3.5934 0.1210 2.2171 N.3 1 noname -0.3007 4 N2 -0.7761 0.0077 1.8915 N.3 1 noname -0.1274 5 C1 -3.0149 -1.2516 2.0988 C.3 1 noname 0.0115 6 C2 -2.7442 1.2266 2.8012 C.3 1 noname 0.0115 7 C3 -1.4933 -1.2456 1.7005 C.3 1 noname 0.0160 8 C4 -1.2343 0.8788 2.9725 C.3 1 noname 0.0160 9 C5 -4.8658 0.0534 2.9339 C.3 1 noname -0.0017 10 C6 -5.8371 -0.8449 2.1653 C.3 1 noname -0.0403 11 C7 0.2317 0.4164 1.0162 C.2 1 noname -0.0135 12 C8 -7.1687 -0.9156 2.9155 C.3 1 noname -0.0499 13 C9 -8.1399 -1.8140 2.1470 C.3 1 noname -0.0298 14 C10 1.3794 -0.4070 0.7350 C.2 1 noname -0.0384 15 C11 0.1070 1.6968 0.3566 C.2 1 noname -0.0619 16 C12 -9.4715 -1.8847 2.8971 C.3 1 noname 0.0432 17 C13 2.3803 0.0152 -0.1886 C.2 1 noname -0.0433 18 C14 1.0944 2.1432 -0.5643 C.2 1 noname -0.0636 19 C15 2.2165 1.2826 -0.8241 C.2 1 noname -0.0857 20 C16 2.4529 -1.7119 3.0703 C.3 1 noname -0.0022 21 C17 2.6007 -3.0622 3.7744 C.3 1 noname -0.0466 22 C18 3.3712 -2.8736 5.0827 C.3 1 noname -0.0646 23 H1 -3.5809 -1.8222 1.3625 H 1 noname 0.0444 24 H2 -3.1080 -1.7132 3.0818 H 1 noname 0.0444 25 H3 -3.1576 1.5333 3.7619 H 1 noname 0.0444 26 H4 -2.8675 2.0827 2.1378 H 1 noname 0.0444 27 H5 -1.3873 -1.5708 0.6656 H 1 noname 0.0448 28 H6 -1.0048 -2.0177 2.2950 H 1 noname 0.0448 29 H7 -1.0826 0.3803 3.9299 H 1 noname 0.0448 30 H8 -0.6583 1.8040 2.9926 H 1 noname 0.0448 31 H9 -5.2879 1.0547 3.0202 H 1 noname 0.0430 32 H10 -4.7006 -0.3583 3.9295 H 1 noname 0.0430 33 H11 -6.0024 -0.4332 1.1697 H 1 noname 0.0279 34 H12 -5.4150 -1.8462 2.0790 H 1 noname 0.0279 35 H13 -7.5907 0.0856 3.0018 H 1 noname 0.0268 36 H14 -7.0034 -1.3273 3.9111 H 1 noname 0.0268 37 H15 -8.3052 -1.4023 1.1513 H 1 noname 0.0290 38 H16 -7.7178 -2.8152 2.0607 H 1 noname 0.0290 39 H17 -0.7003 2.2880 0.5544 H 1 noname 0.0639 40 H18 -9.8935 -0.8834 2.9834 H 1 noname 0.0563 41 H19 -9.3062 -2.2964 3.8927 H 1 noname 0.0563 42 H20 3.1900 -0.5717 -0.3894 H 1 noname 0.0634 43 H21 1.0091 3.0481 -1.0272 H 1 noname 0.0623 44 H22 2.9249 1.5906 -1.4903 H 1 noname 0.0623 45 H23 1.9089 -1.0229 3.7163 H 1 noname 0.0383 46 H24 3.4407 -1.3046 2.8547 H 1 noname 0.0383 47 H25 1.6129 -3.4695 3.9900 H 1 noname 0.0272 48 H26 3.1447 -3.7512 3.1284 H 1 noname 0.0272 49 H27 -11.2258 -2.7637 2.6643 H 1 noname 0.2100 50 H28 3.4764 -3.8355 5.5843 H 1 noname 0.0231 51 H29 2.8271 -2.1845 5.7287 H 1 noname 0.0231 52 H30 4.3590 -2.4662 4.8671 H 1 noname 0.0231 @BOND 1 1 14 1 2 1 20 1 3 2 16 1 4 2 49 1 5 3 5 1 6 3 6 1 7 3 9 1 8 4 7 1 9 4 8 1 10 4 11 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 29 1 20 8 30 1 21 9 10 1 22 9 31 1 23 9 32 1 24 10 12 1 25 10 33 1 26 10 34 1 27 11 14 1 28 11 15 2 29 12 13 1 30 12 35 1 31 12 36 1 32 13 16 1 33 13 37 1 34 13 38 1 35 14 17 2 36 15 18 1 37 15 39 1 38 16 40 1 39 16 41 1 40 17 19 1 41 17 42 1 42 18 19 2 43 18 43 1 44 19 44 1 45 20 21 1 46 20 45 1 47 20 46 1 48 21 22 1 49 21 47 1 50 21 48 1 51 22 50 1 52 22 51 1 53 22 52 1 @SUBSTRUCTURE 1 noname 1