@MOLECULE 72942028 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6828 1.6535 -2.6873 O.3 1 noname -0.3691 2 O2 -1.8276 -0.6687 2.6599 O.3 1 noname -0.2199 3 O3 -3.4120 -0.5396 1.0644 O.2 1 noname -0.2606 4 O4 2.1978 4.5419 2.4412 O.2 1 noname -0.2977 5 N1 0.8071 3.4448 1.0644 N.3 1 noname -0.0778 6 N2 0.7784 3.1058 -1.8416 N.3 1 noname -0.3239 7 C1 -0.2298 2.5405 -0.9463 C.3 1 noname 0.0507 8 C2 0.4223 2.2351 0.4507 C.3 1 noname 0.0362 9 C3 -0.8526 1.2685 -1.6015 C.3 1 noname 0.0934 10 C4 -0.5328 1.4480 1.4046 C.3 1 noname -0.0046 11 C5 -1.6372 0.5009 -0.6368 C.2 1 noname -0.0032 12 C6 -1.4806 0.5787 0.7024 C.2 1 noname 0.0646 13 C7 -2.2495 0.4960 -3.2834 C.3 1 noname 0.0580 14 C8 -3.1440 0.9109 -4.4534 C.3 1 noname -0.0296 15 C9 -1.1309 -0.4142 -3.7944 C.3 1 noname -0.0296 16 C10 -2.2724 -0.2204 1.4667 C.2 1 noname 0.0952 17 C11 1.8566 3.4695 1.8971 C.2 1 noname 0.0370 18 C12 -4.2626 1.8211 -3.9424 C.3 1 noname -0.0629 19 C13 -1.7416 -1.6613 -4.4367 C.3 1 noname -0.0629 20 C14 2.6017 2.2437 2.1690 C.3 1 noname 0.0095 21 H1 -1.0197 3.2782 -0.8050 H 1 noname 0.0509 22 H2 1.2775 1.5865 0.2607 H 1 noname 0.0490 23 H3 -0.0688 0.6090 -1.9740 H 1 noname 0.0665 24 H4 -1.0808 2.1514 2.0315 H 1 noname 0.0334 25 H5 0.0276 0.8693 2.1389 H 1 noname 0.0334 26 H6 -2.3279 -0.1156 -0.9874 H 1 noname 0.0608 27 H7 -2.8443 -0.0395 -2.5435 H 1 noname 0.0603 28 H8 0.3121 4.2592 0.8837 H 1 noname 0.1313 29 H9 0.3544 3.3044 -2.7500 H 1 noname 0.1188 30 H10 1.1439 3.9714 -1.4397 H 1 noname 0.1188 31 H11 -0.4937 -0.7097 -2.9609 H 1 noname 0.0290 32 H12 -0.5362 0.1214 -4.5343 H 1 noname 0.0290 33 H13 -3.5790 0.0224 -4.9110 H 1 noname 0.0290 34 H14 -2.5492 1.4465 -5.1933 H 1 noname 0.0290 35 H15 -0.9447 -2.3098 -4.8008 H 1 noname 0.0231 36 H16 -2.3363 -2.1969 -3.6968 H 1 noname 0.0231 37 H17 -4.8998 2.1166 -4.7759 H 1 noname 0.0231 38 H18 -4.8573 1.2855 -3.2025 H 1 noname 0.0231 39 H19 -3.8275 2.7096 -3.4848 H 1 noname 0.0231 40 H20 -2.3788 -1.3658 -5.2702 H 1 noname 0.0231 41 H21 2.5608 2.0226 3.2356 H 1 noname 0.0324 42 H22 2.1605 1.4187 1.6098 H 1 noname 0.0324 43 H23 3.6402 2.3747 1.8648 H 1 noname 0.0324 44 H24 -2.4631 -0.8463 3.3845 H 1 noname 0.2216 @BOND 1 9 1 1 2 1 13 1 3 2 16 1 4 2 44 1 5 3 16 2 6 4 17 2 7 8 5 1 8 5 17 1 9 5 28 1 10 7 6 1 11 6 29 1 12 6 30 1 13 7 8 1 14 7 9 1 15 7 21 1 16 8 10 1 17 8 22 1 18 9 11 1 19 9 23 1 20 10 12 1 21 10 24 1 22 10 25 1 23 11 12 2 24 11 26 1 25 12 16 1 26 13 14 1 27 13 15 1 28 13 27 1 29 14 18 1 30 14 33 1 31 14 34 1 32 15 19 1 33 15 31 1 34 15 32 1 35 17 20 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 35 1 40 19 36 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1