@MOLECULE 251582 48 52 1 SMALL USER_CHARGES @ATOM 1 S1 -6.9026 -4.2649 0.0209 S 1 noname 0.1046 2 O1 -6.9457 -2.8757 0.7931 O.2 1 noname -0.1612 3 O2 -7.3103 -5.4368 1.0151 O.2 1 noname -0.1612 4 C1 -8.0571 -4.2202 -1.3594 C.3 1 noname 0.5065 5 C2 -5.2378 -4.5556 -0.5986 C.3 1 noname 0.1112 6 F1 -9.3407 -4.1706 -0.8802 F 1 noname -0.1539 7 F2 -7.8117 -3.1095 -2.1247 F 1 noname -0.1539 8 F3 -7.8983 -5.3466 -2.1247 F 1 noname -0.1539 9 C3 -5.2579 -5.6669 -1.5454 C.2 1 noname 0.0548 10 N1 -6.0046 -5.6112 -2.6686 N.2 1 noname -0.2354 11 C4 -4.5038 -6.8233 -1.3172 C.2 1 noname 0.0520 12 C5 -6.0284 -6.5817 -3.6346 C.2 1 noname 0.0572 13 O3 -3.7301 -6.9037 -0.1842 O.3 1 noname -0.2545 14 C6 -4.5743 -7.8974 -2.2614 C.2 1 noname 0.0728 15 N2 -5.2826 -7.7008 -3.4233 N.2 1 noname -0.2190 16 C7 -6.8878 -6.4752 -4.7768 C.2 1 noname -0.0001 17 C8 -3.7272 -8.2011 0.4363 C.3 1 noname 0.0719 18 N3 -4.0823 -9.1543 -1.8707 N.3 1 noname -0.0766 19 C9 -6.9282 -7.3999 -5.8720 C.2 1 noname -0.0066 20 C10 -7.8319 -5.3865 -4.8486 C.2 1 noname -0.0156 21 C11 -3.4753 -9.3689 -0.5609 C.3 1 noname 0.0633 22 C12 -4.2871 -10.3332 -2.6868 C.3 1 noname 0.0286 23 C13 -7.8011 -7.2271 -6.9671 C.2 1 noname -0.0793 24 C14 -6.2188 -8.5724 -6.1649 C.2 1 noname -0.0304 25 C15 -8.7207 -5.2095 -5.9394 C.2 1 noname -0.0384 26 C16 -2.0069 -9.7567 -0.9175 C.3 1 noname 0.0650 27 C17 -3.0197 -11.2189 -2.7725 C.3 1 noname 0.0600 28 N4 -7.6315 -8.2026 -7.8684 N.3 1 noname -0.0764 29 C18 -8.7051 -6.1308 -7.0193 C.2 1 noname -0.0289 30 C19 -6.6768 -9.0330 -7.4013 C.2 1 noname -0.1103 31 O4 -1.8922 -10.8461 -1.8995 O.3 1 noname -0.3782 32 H1 -4.9125 -3.7153 -1.2119 H 1 noname 0.0534 33 H2 -4.5977 -4.9258 0.2022 H 1 noname 0.0534 34 H3 -2.8806 -8.1708 1.1222 H 1 noname 0.0589 35 H4 -4.7392 -8.3174 0.8244 H 1 noname 0.0589 36 H5 -7.8758 -4.6603 -4.0369 H 1 noname 0.0630 37 H6 -3.9693 -10.1751 -0.0184 H 1 noname 0.0520 38 H7 -5.0508 -10.9077 -2.1626 H 1 noname 0.0459 39 H8 -4.4847 -9.9501 -3.6879 H 1 noname 0.0459 40 H9 -5.4528 -9.0394 -5.5458 H 1 noname 0.0643 41 H10 -9.4136 -4.3681 -5.9477 H 1 noname 0.0623 42 H11 -1.5627 -8.8928 -1.4120 H 1 noname 0.0583 43 H12 -1.5558 -10.1564 -0.0093 H 1 noname 0.0583 44 H13 -3.3147 -12.2075 -2.4208 H 1 noname 0.0580 45 H14 -2.6286 -11.0940 -3.7823 H 1 noname 0.0580 46 H15 -8.1319 -8.2951 -8.7408 H 1 noname 0.1522 47 H16 -9.3731 -5.9991 -7.8705 H 1 noname 0.0642 48 H17 -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 4 7 1 7 4 8 1 8 5 9 1 9 9 10 2 10 9 11 1 11 10 12 1 12 11 13 1 13 11 14 2 14 12 15 2 15 12 16 1 16 13 17 1 17 14 18 1 18 14 15 1 19 16 19 2 20 16 20 1 21 21 17 1 22 18 22 1 23 21 18 1 24 19 23 1 25 19 24 1 26 20 25 2 27 21 26 1 28 22 27 1 29 23 28 1 30 23 29 2 31 24 30 2 32 25 29 1 33 26 31 1 34 27 31 1 35 28 30 1 36 5 32 1 37 5 33 1 38 17 34 1 39 17 35 1 40 20 36 1 41 21 37 1 42 22 38 1 43 22 39 1 44 24 40 1 45 25 41 1 46 26 42 1 47 26 43 1 48 27 44 1 49 27 45 1 50 28 46 1 51 29 47 1 52 30 48 1 @SUBSTRUCTURE 1 noname 1