@MOLECULE 71586906 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 0.9984 -0.4721 1.7689 O.3 1 noname -0.2737 2 N1 4.2602 -0.8984 3.4318 N.3 1 noname -0.3070 3 C1 0.6505 -0.3246 -0.5738 C.2 1 noname -0.0251 4 C2 1.1139 -1.6989 -0.7416 C.3 1 noname 0.0458 5 C3 0.6096 0.2452 0.6934 C.2 1 noname -0.0021 6 C4 2.8291 -1.0946 3.2066 C.3 1 noname 0.0217 7 C5 2.3885 -0.2816 1.9877 C.3 1 noname 0.0661 8 C6 -0.0207 -2.6115 -0.6347 C.2 1 noname -0.0548 9 C7 0.2502 0.4140 -1.6812 C.2 1 noname -0.0526 10 C8 0.1685 1.5536 0.8531 C.2 1 noname -0.0317 11 C9 -0.1909 1.7224 -1.5214 C.2 1 noname -0.0733 12 C10 0.1751 -3.9818 -0.7618 C.2 1 noname -0.0598 13 C11 -1.2968 -2.1101 -0.4059 C.2 1 noname -0.0598 14 C12 -0.2318 2.2922 -0.2543 C.2 1 noname -0.0580 15 C13 4.6813 -1.6752 4.5966 C.3 1 noname -0.0135 16 C14 5.0043 -1.3431 2.2546 C.3 1 noname -0.0135 17 C15 -0.9051 -4.8506 -0.6600 C.2 1 noname -0.0620 18 C16 -2.3770 -2.9790 -0.3042 C.2 1 noname -0.0620 19 C17 -2.1811 -4.3493 -0.4312 C.2 1 noname -0.0654 20 H1 1.5775 -1.8089 -1.7219 H 1 noname 0.0366 21 H2 1.8432 -1.9337 0.0337 H 1 noname 0.0366 22 H3 2.2743 -0.7630 4.0843 H 1 noname 0.0454 23 H4 2.6307 -2.1516 3.0294 H 1 noname 0.0454 24 H5 2.5868 0.7755 2.1649 H 1 noname 0.0585 25 H6 2.9432 -0.6132 1.1099 H 1 noname 0.0585 26 H7 0.2802 -0.0042 -2.6111 H 1 noname 0.0626 27 H8 0.1385 1.9718 1.7830 H 1 noname 0.0650 28 H9 -0.4847 2.2644 -2.3341 H 1 noname 0.0622 29 H10 1.1115 -4.3497 -0.9296 H 1 noname 0.0625 30 H11 -1.4405 -1.1046 -0.3127 H 1 noname 0.0625 31 H12 -0.5555 3.2524 -0.1370 H 1 noname 0.0623 32 H13 6.0713 -1.1969 2.4225 H 1 noname 0.0394 33 H14 4.6904 -0.7640 1.3862 H 1 noname 0.0394 34 H15 5.7483 -1.5290 4.7645 H 1 noname 0.0394 35 H16 4.1265 -1.3436 5.4743 H 1 noname 0.0394 36 H17 4.4829 -2.7323 4.4194 H 1 noname 0.0394 37 H18 4.8059 -2.4002 2.0773 H 1 noname 0.0394 38 H19 -0.7613 -5.8562 -0.7532 H 1 noname 0.0622 39 H20 -3.3134 -2.6111 -0.1363 H 1 noname 0.0622 40 H21 -2.9738 -4.9868 -0.3566 H 1 noname 0.0622 @BOND 1 1 5 1 2 1 7 1 3 2 6 1 4 2 15 1 5 2 16 1 6 3 4 1 7 3 5 1 8 3 9 2 9 4 8 1 10 4 20 1 11 4 21 1 12 5 10 2 13 6 7 1 14 6 22 1 15 6 23 1 16 7 24 1 17 7 25 1 18 8 12 2 19 8 13 1 20 9 11 1 21 9 26 1 22 10 14 1 23 10 27 1 24 11 14 2 25 11 28 1 26 12 17 1 27 12 29 1 28 13 18 2 29 13 30 1 30 14 31 1 31 15 34 1 32 15 35 1 33 15 36 1 34 16 32 1 35 16 33 1 36 16 37 1 37 17 19 2 38 17 38 1 39 18 19 1 40 18 39 1 41 19 40 1 @SUBSTRUCTURE 1 noname 1