@MOLECULE 50362913 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.4789 1.1412 0.3154 O.2 1 noname -0.2497 2 C1 2.3451 0.6733 0.5566 C.2 1 noname 0.1393 3 N1 1.9353 0.2917 1.7842 N.3 1 noname -0.0764 4 N2 1.3910 0.4921 -0.3818 N.3 1 noname -0.0856 5 C2 0.6805 -0.1515 1.6213 C.2 1 noname 0.0949 6 C3 2.6716 0.3473 2.9854 C.3 1 noname 0.0250 7 C4 0.3284 0.0174 0.2784 C.2 1 noname 0.0835 8 N3 -0.2361 -0.6575 2.5019 N.2 1 noname -0.2014 9 C5 2.4362 1.6973 3.6658 C.3 1 noname -0.0365 10 C6 2.2159 -0.7789 3.9155 C.3 1 noname -0.0365 11 N4 -0.9475 -0.2886 -0.1244 N.2 1 noname -0.2044 12 C7 -1.5100 -0.9886 2.1126 C.2 1 noname 0.0498 13 C8 3.2352 1.7576 4.9692 C.3 1 noname -0.0518 14 C9 3.0149 -0.7186 5.2189 C.3 1 noname -0.0518 15 C10 -1.8857 -0.7781 0.7490 C.2 1 noname 0.0365 16 C11 -2.4158 -1.5175 3.0247 C.2 1 noname -0.0409 17 C12 2.7796 0.6314 5.8993 C.3 1 noname -0.0532 18 C13 -2.3332 -1.1692 4.3678 C.2 1 noname -0.0207 19 C14 -3.4043 -2.3945 2.5936 C.2 1 noname -0.0207 20 C15 -3.2391 -1.6981 5.2799 C.2 1 noname -0.0231 21 C16 -4.3101 -2.9234 3.5057 C.2 1 noname -0.0231 22 C17 -4.2275 -2.5751 4.8488 C.2 1 noname 0.0104 23 O2 -5.1073 -3.0887 5.7346 O.3 1 noname -0.2848 24 H1 1.4582 0.6741 -1.3730 H 1 noname 0.1401 25 H2 3.7127 0.2245 2.6868 H 1 noname 0.0477 26 H3 2.8523 2.4588 3.0062 H 1 noname 0.0283 27 H4 1.3821 1.7314 3.9410 H 1 noname 0.0283 28 H5 1.1771 -0.5731 4.1734 H 1 noname 0.0283 29 H6 2.4807 -1.7168 3.4272 H 1 noname 0.0283 30 H7 4.2741 1.5518 4.7113 H 1 noname 0.0267 31 H8 2.9704 2.6955 5.4575 H 1 noname 0.0267 32 H9 2.5989 -1.4801 5.8785 H 1 noname 0.0267 33 H10 4.0690 -0.7527 4.9437 H 1 noname 0.0267 34 H11 -2.8873 -0.9908 0.3754 H 1 noname 0.0863 35 H12 3.4312 0.6615 6.7726 H 1 noname 0.0266 36 H13 1.7016 0.7395 6.0197 H 1 noname 0.0266 37 H14 -1.5581 -0.4814 4.7058 H 1 noname 0.0630 38 H15 -3.4691 -2.6676 1.5404 H 1 noname 0.0630 39 H16 -3.1743 -1.4250 6.3331 H 1 noname 0.0650 40 H17 -5.0852 -3.6111 3.1677 H 1 noname 0.0650 41 H18 -4.8030 -2.9111 6.6276 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 2 13 9 13 1 14 10 14 1 15 11 15 2 16 12 16 1 17 12 15 1 18 13 17 1 19 14 17 1 20 16 18 2 21 16 19 1 22 18 20 1 23 19 21 2 24 20 22 2 25 21 22 1 26 22 23 1 27 4 24 1 28 6 25 1 29 9 26 1 30 9 27 1 31 10 28 1 32 10 29 1 33 13 30 1 34 13 31 1 35 14 32 1 36 14 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1