@MOLECULE 251584 48 52 1 SMALL USER_CHARGES @ATOM 1 S1 -6.9026 -4.2649 0.0209 S 1 noname 0.0460 2 O1 -6.9457 -2.8757 0.7931 O.2 1 noname -0.1914 3 O2 -7.3103 -5.4368 1.0151 O.2 1 noname -0.1914 4 C1 -5.2378 -4.5556 -0.5986 C.3 1 noname 0.1019 5 C2 -8.0571 -4.2202 -1.3594 C.3 1 noname 0.0463 6 C3 -5.2579 -5.6669 -1.5454 C.2 1 noname 0.0547 7 N1 -6.0046 -5.6112 -2.6686 N.2 1 noname -0.2354 8 C4 -4.5038 -6.8233 -1.3172 C.2 1 noname 0.0519 9 C5 -6.0284 -6.5817 -3.6346 C.2 1 noname 0.0572 10 O3 -3.7301 -6.9037 -0.1842 O.3 1 noname -0.2545 11 C6 -4.5743 -7.8974 -2.2614 C.2 1 noname 0.0728 12 N2 -5.2826 -7.7008 -3.4233 N.2 1 noname -0.2190 13 C7 -6.8878 -6.4752 -4.7768 C.2 1 noname -0.0001 14 C8 -3.7272 -8.2011 0.4363 C.3 1 noname 0.0719 15 N3 -4.0823 -9.1543 -1.8707 N.3 1 noname -0.0766 16 C9 -6.9282 -7.3999 -5.8720 C.2 1 noname -0.0066 17 C10 -7.8319 -5.3865 -4.8486 C.2 1 noname -0.0156 18 C11 -3.4753 -9.3689 -0.5609 C.3 1 noname 0.0633 19 C12 -4.2871 -10.3332 -2.6868 C.3 1 noname 0.0286 20 C13 -7.8011 -7.2271 -6.9671 C.2 1 noname -0.0793 21 C14 -6.2188 -8.5724 -6.1649 C.2 1 noname -0.0304 22 C15 -8.7207 -5.2095 -5.9394 C.2 1 noname -0.0384 23 C16 -2.0069 -9.7567 -0.9175 C.3 1 noname 0.0650 24 C17 -3.0197 -11.2189 -2.7725 C.3 1 noname 0.0600 25 N4 -7.6315 -8.2026 -7.8684 N.3 1 noname -0.0764 26 C18 -8.7051 -6.1308 -7.0193 C.2 1 noname -0.0289 27 C19 -6.6768 -9.0330 -7.4013 C.2 1 noname -0.1103 28 O4 -1.8922 -10.8461 -1.8995 O.3 1 noname -0.3782 29 H1 -4.9125 -3.7153 -1.2119 H 1 noname 0.0531 30 H2 -4.5977 -4.9258 0.2022 H 1 noname 0.0531 31 H3 -8.3065 -5.2386 -1.6576 H 1 noname 0.0426 32 H4 -8.9646 -3.6976 -1.0572 H 1 noname 0.0426 33 H5 -7.5993 -3.6976 -2.1992 H 1 noname 0.0426 34 H6 -2.8806 -8.1708 1.1222 H 1 noname 0.0589 35 H7 -4.7392 -8.3174 0.8244 H 1 noname 0.0589 36 H8 -7.8758 -4.6603 -4.0369 H 1 noname 0.0630 37 H9 -3.9693 -10.1751 -0.0184 H 1 noname 0.0520 38 H10 -5.0508 -10.9077 -2.1626 H 1 noname 0.0459 39 H11 -4.4847 -9.9501 -3.6879 H 1 noname 0.0459 40 H12 -5.4528 -9.0394 -5.5458 H 1 noname 0.0643 41 H13 -9.4136 -4.3681 -5.9477 H 1 noname 0.0623 42 H14 -1.5627 -8.8928 -1.4120 H 1 noname 0.0583 43 H15 -1.5558 -10.1564 -0.0093 H 1 noname 0.0583 44 H16 -3.3147 -12.2075 -2.4208 H 1 noname 0.0580 45 H17 -2.6286 -11.0940 -3.7823 H 1 noname 0.0580 46 H18 -8.1319 -8.2951 -8.7408 H 1 noname 0.1522 47 H19 -9.3731 -5.9991 -7.8705 H 1 noname 0.0642 48 H20 -6.3348 -9.9222 -7.9310 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 1 14 11 15 1 15 11 12 1 16 13 16 2 17 13 17 1 18 18 14 1 19 15 19 1 20 18 15 1 21 16 20 1 22 16 21 1 23 17 22 2 24 18 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 27 2 29 22 26 1 30 23 28 1 31 24 28 1 32 25 27 1 33 4 29 1 34 4 30 1 35 5 31 1 36 5 32 1 37 5 33 1 38 14 34 1 39 14 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 19 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 27 48 1 @SUBSTRUCTURE 1 noname 1