@MOLECULE 76965832 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.6971 1.3959 -1.0032 O.2 1 noname -0.2676 2 N1 1.0095 -0.0789 -0.4194 N.3 1 noname -0.1152 3 N2 -1.9264 5.8151 -3.0398 N.3 1 noname -0.3197 4 C1 0.5998 2.2938 -0.2464 C.3 1 noname 0.0685 5 C2 0.2835 3.0987 -1.5626 C.3 1 noname -0.0341 6 C3 -0.5172 1.4592 0.2534 C.2 1 noname -0.0176 7 C4 1.5273 1.1735 -0.6005 C.2 1 noname 0.1481 8 C5 -0.2313 0.0915 0.1186 C.2 1 noname -0.0090 9 C6 1.2775 3.1515 0.8710 C.3 1 noname -0.0471 10 C7 -0.8135 4.1849 -1.5999 C.3 1 noname -0.0393 11 C8 -1.7627 1.8635 0.8010 C.2 1 noname -0.0437 12 C9 -0.8878 4.7867 -3.0046 C.3 1 noname -0.0051 13 C10 -1.1937 -0.8567 0.5500 C.2 1 noname -0.0281 14 C11 1.6253 -1.2852 -0.7416 C.2 1 noname -0.0178 15 C12 -2.6889 0.9002 1.2683 C.2 1 noname -0.0560 16 C13 -2.3815 -0.4617 1.1784 C.2 1 noname -0.0520 17 C14 2.4503 -1.3981 -1.9125 C.2 1 noname -0.0302 18 C15 1.4165 -2.4616 0.0442 C.2 1 noname -0.0302 19 C16 2.9667 -2.6518 -2.3286 C.2 1 noname -0.0527 20 C17 1.9019 -3.7236 -0.4035 C.2 1 noname -0.0527 21 C18 -1.9974 6.3902 -4.3821 C.3 1 noname -0.0164 22 C19 2.6725 -3.8205 -1.5860 C.2 1 noname -0.0580 23 H1 0.1331 2.4021 -2.3873 H 1 noname 0.0281 24 H2 1.1972 3.6350 -1.8189 H 1 noname 0.0281 25 H3 1.4639 2.5276 1.7451 H 1 noname 0.0244 26 H4 0.6190 3.9753 1.1463 H 1 noname 0.0244 27 H5 2.2222 3.5496 0.5006 H 1 noname 0.0244 28 H6 -1.7748 3.7393 -1.3442 H 1 noname 0.0280 29 H7 -0.5735 4.9685 -0.8811 H 1 noname 0.0280 30 H8 -2.0059 2.8575 0.8377 H 1 noname 0.0626 31 H9 -1.1278 4.0032 -3.7233 H 1 noname 0.0427 32 H10 0.0735 5.2323 -3.2603 H 1 noname 0.0427 33 H11 -1.0651 -1.8571 0.4240 H 1 noname 0.0639 34 H12 -3.5749 1.2031 1.6712 H 1 noname 0.0622 35 H13 -3.0186 -1.1536 1.5811 H 1 noname 0.0623 36 H14 -2.8278 5.3973 -2.8001 H 1 noname 0.1218 37 H15 2.6552 -0.5979 -2.5194 H 1 noname 0.0639 38 H16 0.9186 -2.4279 0.9394 H 1 noname 0.0639 39 H17 3.5503 -2.7113 -3.1630 H 1 noname 0.0623 40 H18 1.6920 -4.5651 0.1333 H 1 noname 0.0623 41 H19 -2.7717 7.1569 -4.4084 H 1 noname 0.0391 42 H20 -2.2374 5.6066 -5.1008 H 1 noname 0.0391 43 H21 -1.0361 6.8358 -4.6378 H 1 noname 0.0391 44 H22 3.0144 -4.7281 -1.9020 H 1 noname 0.0622 @BOND 1 1 7 2 2 2 7 1 3 2 8 1 4 2 14 1 5 3 12 1 6 3 21 1 7 3 36 1 8 4 5 1 9 4 6 1 10 4 7 1 11 4 9 1 12 5 10 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 11 2 17 8 13 2 18 9 25 1 19 9 26 1 20 9 27 1 21 10 12 1 22 10 28 1 23 10 29 1 24 11 15 1 25 11 30 1 26 12 31 1 27 12 32 1 28 13 16 1 29 13 33 1 30 14 17 2 31 14 18 1 32 15 16 2 33 15 34 1 34 16 35 1 35 17 19 1 36 17 37 1 37 18 20 2 38 18 38 1 39 19 22 2 40 19 39 1 41 20 22 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 46 22 44 1 @SUBSTRUCTURE 1 noname 1