@MOLECULE 76964820 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4095 -0.5815 -2.9907 O.3 1 noname -0.2006 2 O2 -4.4383 -0.3765 -5.8538 O.3 1 noname -0.2018 3 O3 -2.6221 -0.5256 -1.0935 O.2 1 noname -0.2532 4 O4 -6.6413 -0.6341 -6.2450 O.2 1 noname -0.2549 5 N1 -0.3895 -0.4144 -0.9029 N.3 1 noname -0.0362 6 N2 -5.5489 0.9195 -7.4393 N.3 1 noname -0.0485 7 C1 -0.4211 0.2681 0.3305 C.3 1 noname 0.0164 8 C2 0.9211 0.9651 0.5622 C.3 1 noname -0.0357 9 C3 0.6071 -0.3486 1.2810 C.3 1 noname -0.0357 10 C4 -2.1012 -0.2690 -5.2775 C.3 1 noname 0.0157 11 C5 -0.7915 0.4535 -5.5994 C.3 1 noname -0.0437 12 C6 -2.4505 -0.0588 -3.8028 C.3 1 noname 0.0653 13 C7 -3.2228 0.2941 -6.1526 C.3 1 noname 0.0653 14 C8 -1.9399 -1.7650 -5.5552 C.3 1 noname -0.0552 15 C9 -0.9528 1.9495 -5.3218 C.3 1 noname -0.0555 16 C10 -1.5008 -0.5074 -1.6458 C.2 1 noname 0.0479 17 C11 0.3568 2.6720 -5.6437 C.3 1 noname -0.0653 18 C12 -5.5713 -0.0437 -6.5080 C.2 1 noname 0.0429 19 H1 -1.3060 0.7640 0.7294 H 1 noname 0.0470 20 H2 0.7837 1.7982 1.2514 H 1 noname 0.0283 21 H3 0.3205 -0.1393 2.3117 H 1 noname 0.0283 22 H4 1.5491 0.9625 -0.3287 H 1 noname 0.0283 23 H5 1.1281 -1.2200 0.8844 H 1 noname 0.0283 24 H6 -0.5427 0.3038 -6.6500 H 1 noname 0.0274 25 H7 0.0075 0.0524 -4.9760 H 1 noname 0.0274 26 H8 0.4367 -0.8165 -1.2137 H 1 noname 0.1337 27 H9 -3.3835 -0.5736 -3.5735 H 1 noname 0.0580 28 H10 -2.5654 1.0069 -3.6050 H 1 noname 0.0580 29 H11 -3.3377 1.3598 -5.9548 H 1 noname 0.0580 30 H12 -2.9739 0.1443 -7.2032 H 1 noname 0.0580 31 H13 -2.8729 -2.2797 -5.3259 H 1 noname 0.0238 32 H14 -1.6910 -1.9147 -6.6058 H 1 noname 0.0238 33 H15 -1.1408 -2.1661 -4.9318 H 1 noname 0.0238 34 H16 -1.7519 2.3506 -5.9452 H 1 noname 0.0264 35 H17 -1.2017 2.0992 -4.2712 H 1 noname 0.0264 36 H18 0.2419 3.7378 -5.4458 H 1 noname 0.0230 37 H19 0.6057 2.5223 -6.6943 H 1 noname 0.0230 38 H20 1.1559 2.2709 -5.0202 H 1 noname 0.0230 39 H21 -6.3630 1.1587 -7.9094 H 1 noname 0.1295 40 H22 -4.7186 1.3776 -7.6434 H 1 noname 0.1295 @BOND 1 1 12 1 2 1 16 1 3 2 13 1 4 2 18 1 5 3 16 2 6 4 18 2 7 5 7 1 8 5 16 1 9 5 26 1 10 6 18 1 11 6 39 1 12 6 40 1 13 7 8 1 14 7 9 1 15 7 19 1 16 8 9 1 17 8 20 1 18 8 22 1 19 9 21 1 20 9 23 1 21 10 11 1 22 10 12 1 23 10 13 1 24 10 14 1 25 11 15 1 26 11 24 1 27 11 25 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 35 15 17 1 36 15 34 1 37 15 35 1 38 17 36 1 39 17 37 1 40 17 38 1 @SUBSTRUCTURE 1 noname 1