@MOLECULE 50315726 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.2186 -2.9041 -1.0907 O.3 1 noname -0.3786 2 C1 2.1140 -1.9413 0.0003 C.3 1 noname 0.0599 3 C2 1.1440 -3.0801 -2.0632 C.3 1 noname 0.0599 4 C3 0.6691 -1.5481 0.4696 C.3 1 noname 0.0282 5 C4 -0.1831 -2.2778 -1.7968 C.3 1 noname 0.0282 6 N1 -0.3512 -2.1688 -0.3630 N.3 1 noname -0.0885 7 C5 -1.4660 -2.7700 0.1554 C.2 1 noname 0.0347 8 N2 -1.4714 -4.1431 0.2403 N.2 1 noname -0.2407 9 C6 -2.6532 -2.0709 0.5115 C.2 1 noname -0.0030 10 C7 -2.5546 -4.8782 0.6235 C.2 1 noname 0.0368 11 N3 -2.9918 -0.7692 0.5380 N.3 1 noname -0.0464 12 C8 -3.7479 -2.8437 0.8909 C.2 1 noname 0.0378 13 N4 -3.7008 -4.2029 0.9408 N.2 1 noname -0.2510 14 C9 -2.4956 -6.2654 0.6894 C.2 1 noname -0.0214 15 C10 -4.2798 -0.6943 0.9416 C.2 1 noname -0.0909 16 C11 -4.7967 -1.9719 1.1739 C.2 1 noname -0.0006 17 C12 -3.6141 -6.9907 1.0830 C.2 1 noname -0.0289 18 C13 -1.3181 -6.9272 0.3616 C.2 1 noname -0.0323 19 C14 -3.5551 -8.3779 1.1489 C.2 1 noname -0.0468 20 C15 -1.2591 -8.3144 0.4274 C.2 1 noname -0.0513 21 C16 -2.3776 -9.0397 0.8210 C.2 1 noname -0.0512 22 C17 -4.7300 -9.1397 1.5624 C.3 1 noname -0.0011 23 H1 2.5859 -2.4525 0.8394 H 1 noname 0.0580 24 H2 2.5647 -1.0380 -0.4109 H 1 noname 0.0580 25 H3 1.5669 -2.6893 -2.9887 H 1 noname 0.0580 26 H4 0.8934 -4.1378 -1.9824 H 1 noname 0.0580 27 H5 0.5173 -1.9710 1.4627 H 1 noname 0.0459 28 H6 0.5493 -0.4766 0.3094 H 1 noname 0.0459 29 H7 -0.0494 -1.2580 -2.1575 H 1 noname 0.0459 30 H8 -1.0247 -2.8745 -2.1488 H 1 noname 0.0459 31 H9 -2.3911 0.0068 0.2993 H 1 noname 0.1523 32 H10 -4.8164 0.2470 1.0608 H 1 noname 0.0789 33 H11 -5.8021 -2.2325 1.5048 H 1 noname 0.0659 34 H12 -4.5375 -6.4717 1.3401 H 1 noname 0.0633 35 H13 -0.4410 -6.3585 0.0529 H 1 noname 0.0630 36 H14 -0.3357 -8.8335 0.1703 H 1 noname 0.0622 37 H15 -2.3313 -10.1275 0.8727 H 1 noname 0.0625 38 H16 -4.7781 -9.1709 2.6508 H 1 noname 0.0279 39 H17 -5.6286 -8.6617 1.1725 H 1 noname 0.0279 40 H18 -4.6602 -10.1552 1.1725 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 2 21 17 19 1 22 18 20 2 23 19 21 2 24 19 22 1 25 20 21 1 26 2 23 1 27 2 24 1 28 3 25 1 29 3 26 1 30 4 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 11 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 22 40 1 @SUBSTRUCTURE 1 noname 1