@MOLECULE 109374154 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.5625 1.3375 -1.5668 O.3 1 noname 0.0000 2 O2 3.8227 1.4058 -0.2518 O.3 1 noname 0.0000 3 N1 0.0393 0.0363 -0.9597 N.2 1 noname 0.0000 4 N2 0.3895 1.2015 -1.0914 N.2 1 noname 0.0000 5 N3 3.3200 -0.1259 -1.8493 N.2 1 noname 0.0000 6 N4 5.5453 0.7051 -1.5580 N.3 1 noname 0.0000 7 C1 -1.2483 -0.3588 -0.5451 C.3 1 noname 0.0000 8 C2 -1.3347 -0.5680 0.9981 C.3 1 noname 0.0000 9 C3 -0.3226 -1.5303 1.4977 C.2 1 noname 0.0000 10 C4 -2.4001 0.5733 -1.0184 C.3 1 noname 0.0000 11 C5 1.0452 -0.7189 -1.2609 C.2 1 noname 0.0000 12 C6 0.6720 -1.1214 2.4166 C.2 1 noname 0.0000 13 C7 -0.3063 -2.8595 1.0119 C.2 1 noname 0.0000 14 C8 2.0332 0.0880 -1.6074 C.2 1 noname 0.0000 15 C9 1.6542 -2.0275 2.8485 C.2 1 noname 0.0000 16 C10 0.6911 -3.7552 1.4242 C.2 1 noname 0.0000 17 C11 1.6637 -3.3439 2.3528 C.2 1 noname 0.0000 18 C12 4.2165 0.6000 -1.2308 C.2 1 noname 0.0000 19 C13 6.5415 1.5547 -1.0074 C.2 1 noname 0.0000 20 C14 7.8957 1.2090 -1.2961 C.2 1 noname 0.0000 21 C15 6.3558 2.7721 -0.2779 C.2 1 noname 0.0000 22 C16 8.9737 2.0595 -0.9211 C.2 1 noname 0.0000 23 C17 7.4161 3.6023 0.0869 C.2 1 noname 0.0000 24 C18 8.7203 3.2542 -0.2319 C.2 1 noname 0.0000 25 H1 -1.4687 -1.3048 -1.0477 H 1 noname 0.0000 26 H2 -2.3291 -0.9383 1.2649 H 1 noname 0.0000 27 H3 -1.2100 0.4008 1.4895 H 1 noname 0.0000 28 H4 -3.3611 0.1835 -0.6738 H 1 noname 0.0000 29 H5 -2.4248 0.6133 -2.1084 H 1 noname 0.0000 30 H6 -2.2767 1.5843 -0.6262 H 1 noname 0.0000 31 H7 1.0913 -1.7058 -1.1666 H 1 noname 0.0000 32 H8 0.6984 -0.1593 2.7673 H 1 noname 0.0000 33 H9 -1.0007 -3.1766 0.3292 H 1 noname 0.0000 34 H10 2.3659 -1.7261 3.5167 H 1 noname 0.0000 35 H11 0.7120 -4.7020 1.0417 H 1 noname 0.0000 36 H12 2.3790 -4.0007 2.6629 H 1 noname 0.0000 37 H13 5.8397 0.1599 -2.3087 H 1 noname 0.0000 38 H14 8.1373 0.3592 -1.8111 H 1 noname 0.0000 39 H15 5.4412 3.1503 -0.0256 H 1 noname 0.0000 40 H16 9.9271 1.8167 -1.1553 H 1 noname 0.0000 41 H17 7.2050 4.4809 0.5819 H 1 noname 0.0000 42 H18 9.4800 3.8797 0.0518 H 1 noname 0.0000 43 H19 4.1786 2.2363 -0.5677 H 1 noname 0.0000 @BOND 1 1 4 1 2 1 14 1 3 2 18 1 4 2 43 1 5 3 4 2 6 3 7 1 7 3 11 1 8 5 14 1 9 5 18 2 10 6 18 1 11 6 19 1 12 6 37 1 13 7 8 1 14 7 10 1 15 7 25 1 16 8 9 1 17 8 26 1 18 8 27 1 19 9 12 2 20 9 13 1 21 10 28 1 22 10 29 1 23 10 30 1 24 11 14 2 25 11 31 1 26 12 15 1 27 12 32 1 28 13 16 2 29 13 33 1 30 15 17 2 31 15 34 1 32 16 17 1 33 16 35 1 34 17 36 1 35 19 20 2 36 19 21 1 37 20 22 1 38 20 38 1 39 21 23 2 40 21 39 1 41 22 24 2 42 22 40 1 43 23 24 1 44 23 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1