@MOLECULE 128823 30 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.3562 -0.0119 -0.0252 O.3 1 noname -0.3546 2 C1 1.7525 1.2815 -0.0770 C.2 1 noname 0.1318 3 C2 0.0257 -0.0177 0.1060 C.2 1 noname 0.0277 4 N1 0.7082 2.1240 0.0178 N.2 1 noname -0.2007 5 N2 3.0272 1.6739 -0.2065 N.3 1 noname -0.0643 6 C3 -0.3584 1.3319 0.1164 C.2 1 noname 0.0439 7 C4 -0.8335 -1.1275 0.1944 C.2 1 noname 0.0023 8 C5 -1.7151 1.6801 0.1886 C.2 1 noname 0.0113 9 C6 -2.1946 -0.7628 0.2578 C.2 1 noname -0.0260 10 C7 -2.6837 0.6100 0.2428 C.2 1 noname -0.0204 11 C8 -4.1114 0.8932 0.2767 C.2 1 noname -0.0204 12 C9 -5.0615 -0.1880 0.3359 C.2 1 noname 0.0113 13 C10 -4.6071 2.2546 0.2518 C.2 1 noname -0.0260 14 C11 -6.4255 0.1429 0.3703 C.2 1 noname 0.0439 15 C12 -5.9719 2.6102 0.2856 C.2 1 noname 0.0023 16 N3 -7.4823 -0.6703 0.4277 N.2 1 noname -0.2007 17 C13 -6.8256 1.4861 0.3454 C.2 1 noname 0.0277 18 C14 -8.5505 0.1582 0.4390 C.2 1 noname 0.1318 19 O2 -8.1657 1.4629 0.3896 O.3 1 noname -0.3546 20 N4 -9.8249 -0.2525 0.4920 N.3 1 noname -0.0643 21 H1 3.7649 0.9858 -0.2554 H 1 noname 0.1278 22 H2 3.2503 2.6578 -0.2554 H 1 noname 0.1278 23 H3 -0.4823 -2.1592 0.2119 H 1 noname 0.0651 24 H4 -2.0027 2.7314 0.2021 H 1 noname 0.0652 25 H5 -2.9065 -1.5858 0.3219 H 1 noname 0.0630 26 H6 -4.7549 -1.2338 0.3542 H 1 noname 0.0652 27 H7 -3.8951 3.0786 0.2038 H 1 noname 0.0630 28 H8 -6.3278 3.6403 0.2674 H 1 noname 0.0651 29 H9 -10.5734 0.4253 0.5120 H 1 noname 0.1278 30 H10 -10.0369 -1.2398 0.5120 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 17 1 20 16 18 2 21 17 19 1 22 18 20 1 23 18 19 1 24 5 21 1 25 5 22 1 26 7 23 1 27 8 24 1 28 9 25 1 29 12 26 1 30 13 27 1 31 15 28 1 32 20 29 1 33 20 30 1 @SUBSTRUCTURE 1 noname 1