@MOLECULE 70700641 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 1.0191 -2.7314 -2.8176 S.3 1 noname -0.2322 2 O1 2.9046 0.3683 -2.4430 O.3 1 noname -0.2846 3 N1 5.3800 -0.6061 1.2152 N.3 1 noname -0.3196 4 C1 2.0518 -1.4691 -0.4400 C.3 1 noname 0.0725 5 C2 3.1893 -1.5145 0.6278 C.3 1 noname -0.0287 6 C3 1.5249 -0.0709 -0.5291 C.2 1 noname -0.0112 7 C4 2.2882 -2.1757 -1.7199 C.2 1 noname 0.0152 8 C5 0.5745 0.4184 0.4405 C.2 1 noname -0.0316 9 C6 4.3145 -0.5635 0.2150 C.3 1 noname -0.0042 10 C7 2.0104 0.8227 -1.5395 C.2 1 noname 0.0046 11 C8 0.1376 1.8017 0.3542 C.2 1 noname -0.0510 12 C9 3.4521 -2.7994 -2.2067 C.2 1 noname -0.0283 13 C10 0.0508 -0.4006 1.5043 C.2 1 noname -0.0445 14 C11 1.5782 2.1679 -1.6158 C.2 1 noname -0.0275 15 C12 0.6415 2.6465 -0.6685 C.2 1 noname -0.0422 16 C13 -0.7998 2.3384 1.2904 C.2 1 noname -0.0501 17 C14 3.2413 -3.7746 -3.1999 C.2 1 noname -0.0294 18 C15 -0.8805 0.1289 2.4331 C.2 1 noname -0.0564 19 C16 1.9243 -4.0001 -3.6384 C.2 1 noname 0.0026 20 C17 -1.2960 1.4820 2.3158 C.2 1 noname -0.0571 21 C18 6.4552 0.3027 0.8208 C.3 1 noname -0.0164 22 H1 1.2641 -2.1226 -0.0663 H 1 noname 0.0412 23 H2 2.7916 -1.2086 1.5954 H 1 noname 0.0289 24 H3 3.5796 -2.5297 0.6998 H 1 noname 0.0289 25 H4 3.9241 0.4516 0.1429 H 1 noname 0.0428 26 H5 4.7121 -0.8694 -0.7527 H 1 noname 0.0428 27 H6 4.3830 -2.5615 -1.8640 H 1 noname 0.0634 28 H7 0.3532 -1.3710 1.5900 H 1 noname 0.0629 29 H8 1.9371 2.7850 -2.3444 H 1 noname 0.0650 30 H9 0.3236 3.6142 -0.7220 H 1 noname 0.0630 31 H10 5.0071 -0.3192 2.1225 H 1 noname 0.1218 32 H11 -1.1057 3.3093 1.2262 H 1 noname 0.0629 33 H12 4.0217 -4.3027 -3.5903 H 1 noname 0.0631 34 H13 -1.2498 -0.4583 3.1809 H 1 noname 0.0622 35 H14 1.5791 -4.7194 -4.2738 H 1 noname 0.0739 36 H15 -1.9702 1.8520 2.9859 H 1 noname 0.0622 37 H16 7.2495 0.2710 1.5665 H 1 noname 0.0391 38 H17 6.0648 1.3178 0.7487 H 1 noname 0.0391 39 H18 6.8528 -0.0033 -0.1469 H 1 noname 0.0391 40 H19 3.1386 1.0904 -3.0628 H 1 noname 0.2182 @BOND 1 1 7 1 2 1 19 1 3 2 10 1 4 2 40 1 5 3 9 1 6 3 21 1 7 3 31 1 8 4 5 1 9 4 6 1 10 4 7 1 11 4 22 1 12 5 9 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 10 2 17 7 12 2 18 8 11 1 19 8 13 2 20 9 25 1 21 9 26 1 22 10 14 1 23 11 15 1 24 11 16 2 25 12 17 1 26 12 27 1 27 13 18 1 28 13 28 1 29 14 15 2 30 14 29 1 31 15 30 1 32 16 20 1 33 16 32 1 34 17 19 2 35 17 33 1 36 18 20 2 37 18 34 1 38 19 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 21 39 1 @SUBSTRUCTURE 1 noname 1