@MOLECULE 50389053 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 6.9595 0.3674 1.3276 O.2 1 noname -0.2904 2 C1 5.8881 0.9916 1.4855 C.2 1 noname 0.0582 3 N1 5.0199 1.1443 0.4345 N.3 1 noname 0.0398 4 C2 5.5677 1.5425 2.7484 C.2 1 noname 0.0684 5 C3 3.8211 1.8065 0.5540 C.2 1 noname -0.0085 6 C4 4.3266 2.2269 2.8196 C.2 1 noname -0.0240 7 N2 3.4891 2.3360 1.7479 N.2 1 noname -0.2270 8 C5 2.8570 2.0075 -0.5340 C.3 1 noname 0.0659 9 N3 3.9074 2.9248 3.8876 N.3 1 noname -0.1067 10 C6 1.5378 1.4761 -0.1658 C.2 1 noname 0.1158 11 C7 3.1151 2.2928 4.9260 C.3 1 noname 0.0281 12 C8 4.0279 4.3646 3.7922 C.3 1 noname 0.0281 13 O2 1.3418 0.1836 0.1855 O.3 1 noname -0.3114 14 N4 0.3880 2.1805 -0.1554 N.2 1 noname -0.1769 15 C9 1.9742 3.2272 5.5058 C.3 1 noname 0.0599 16 C10 2.6004 4.9962 3.7589 C.3 1 noname 0.0599 17 C11 0.0201 0.0450 0.4156 C.2 1 noname 0.0725 18 C12 -0.5659 1.3016 0.1851 C.2 1 noname 0.0515 19 O3 1.6088 4.3595 4.6363 O.3 1 noname -0.3786 20 C13 -0.7315 -1.1144 0.7926 C.2 1 noname 0.0248 21 C14 -1.9656 1.4795 0.2987 C.2 1 noname -0.0071 22 C15 -0.1017 -2.3948 1.0489 C.2 1 noname -0.0382 23 C16 -2.1534 -0.9054 0.8917 C.2 1 noname -0.0308 24 C17 -2.7641 0.3580 0.6501 C.2 1 noname -0.0387 25 C18 1.2286 -2.4452 1.6180 C.2 1 noname -0.0409 26 C19 -0.7665 -3.6445 0.7420 C.2 1 noname -0.0409 27 C20 1.8851 -3.6894 1.8662 C.2 1 noname -0.0558 28 C21 -0.1318 -4.9017 0.9854 C.2 1 noname -0.0558 29 C22 1.1860 -4.8947 1.5421 C.2 1 noname -0.0544 30 H1 5.2731 0.7541 -0.4620 H 1 noname 0.1386 31 H2 6.2315 1.4461 3.6076 H 1 noname 0.0708 32 H3 2.7369 3.0851 -0.6456 H 1 noname 0.0431 33 H4 3.2091 1.4085 -1.3738 H 1 noname 0.0431 34 H5 2.6307 1.4566 4.4218 H 1 noname 0.0459 35 H6 3.8272 2.1059 5.7298 H 1 noname 0.0459 36 H7 4.5162 4.6786 4.7147 H 1 noname 0.0459 37 H8 4.5053 4.5547 2.8309 H 1 noname 0.0459 38 H9 1.0660 2.6270 5.5604 H 1 noname 0.0580 39 H10 2.3719 3.6971 6.4053 H 1 noname 0.0580 40 H11 2.6966 6.0083 4.1522 H 1 noname 0.0580 41 H12 2.2110 4.8370 2.7534 H 1 noname 0.0580 42 H13 -2.4171 2.4553 0.1200 H 1 noname 0.0646 43 H14 -2.7973 -1.7422 1.1622 H 1 noname 0.0630 44 H15 -3.8454 0.4668 0.7344 H 1 noname 0.0623 45 H16 1.7504 -1.5210 1.8664 H 1 noname 0.0629 46 H17 -1.7702 -3.6389 0.3169 H 1 noname 0.0629 47 H18 2.8889 -3.7182 2.2900 H 1 noname 0.0622 48 H19 -0.6382 -5.8386 0.7531 H 1 noname 0.0622 49 H20 1.6789 -5.8491 1.7275 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 10 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 18 2 23 18 21 1 24 20 22 1 25 20 23 2 26 21 24 2 27 22 25 2 28 22 26 1 29 23 24 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 3 30 1 35 4 31 1 36 8 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 21 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 26 46 1 51 27 47 1 52 28 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1