@MOLECULE 50396295 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 1.9611 0.8765 6.4417 O.2 1 noname -0.2760 2 C1 1.2693 0.6071 5.4360 C.2 1 noname 0.1334 3 N1 1.8563 0.4493 4.2418 N.3 1 noname -0.1117 4 C2 -0.1782 0.4642 5.5625 C.3 1 noname 0.0099 5 C3 1.1147 0.1605 3.1637 C.2 1 noname 0.0550 6 N2 -0.0450 -0.5545 3.3035 N.2 1 noname -0.2187 7 C4 1.5321 0.5955 1.8810 C.2 1 noname 0.0251 8 C5 -0.8893 -0.8934 2.2790 C.2 1 noname 0.0665 9 C6 0.6837 0.2317 0.7878 C.2 1 noname 0.0454 10 N3 -0.4824 -0.4683 1.0312 N.2 1 noname -0.2277 11 C7 -2.1227 -1.6453 2.4911 C.3 1 noname 0.0678 12 C8 0.9852 0.5839 -0.5738 C.2 1 noname -0.1026 13 N4 0.2599 0.3513 -1.7020 N.3 1 noname -0.1141 14 C9 2.1143 1.2650 -1.0767 C.2 1 noname 0.0613 15 C10 0.8981 0.9427 -2.7693 C.2 1 noname 0.0154 16 C11 -0.8964 -0.3684 -1.9147 C.2 1 noname -0.0602 17 N5 2.0439 1.4769 -2.3925 N.2 1 noname -0.1950 18 N6 3.1189 1.9078 -0.4313 N.3 1 noname 0.0453 19 C12 0.4703 0.9518 -4.1114 C.2 1 noname 0.0146 20 C13 -1.3542 -0.5377 -3.2644 C.2 1 noname -0.0167 21 C14 2.9798 3.2197 -0.1052 C.2 1 noname 0.0440 22 C15 -0.6790 0.1689 -4.3111 C.2 1 noname 0.0169 23 C16 -2.3719 -1.5056 -3.5990 C.2 1 noname 0.0129 24 N7 3.9365 3.9247 0.5079 N.2 1 noname -0.3405 25 C17 1.8801 4.0694 -0.2598 C.2 1 noname 0.0212 26 C18 -3.1245 -1.6099 -4.7764 C.2 1 noname 0.0296 27 C19 -2.7291 -2.6462 -2.8692 C.2 1 noname -0.0654 28 N8 3.5110 5.1076 0.7459 N.3 1 noname -0.0510 29 C20 2.2515 5.2659 0.3071 C.2 1 noname -0.0687 30 N9 -3.8245 -2.7528 -4.7214 N.2 1 noname -0.2934 31 N10 -3.5919 -3.3569 -3.6059 N.3 1 noname -0.0207 32 C21 4.2653 6.1131 1.3849 C.3 1 noname -0.0428 33 C22 -4.1631 -4.5865 -3.2187 C.3 1 noname -0.0268 34 C23 -3.7790 -5.6683 -4.2302 C.3 1 noname -0.0448 35 C24 -5.6862 -4.4493 -3.1724 C.3 1 noname -0.0448 36 H1 2.8576 0.5482 4.1542 H 1 noname 0.1386 37 H2 -0.4497 0.4374 6.6178 H 1 noname 0.0324 38 H3 -0.6701 1.3100 5.0821 H 1 noname 0.0324 39 H4 -0.4953 -0.4614 5.0821 H 1 noname 0.0324 40 H5 2.4466 1.1726 1.7442 H 1 noname 0.0679 41 H6 -2.3021 -1.7547 3.5607 H 1 noname 0.0312 42 H7 -2.9566 -1.1114 2.0355 H 1 noname 0.0312 43 H8 -2.0301 -2.6312 2.0355 H 1 noname 0.0312 44 H9 -1.4240 -0.7840 -1.0562 H 1 noname 0.0802 45 H10 3.9665 1.4121 -0.1947 H 1 noname 0.1373 46 H11 0.9724 1.5030 -4.9065 H 1 noname 0.0659 47 H12 -1.0659 0.1066 -5.3282 H 1 noname 0.0630 48 H13 0.9227 3.8435 -0.7294 H 1 noname 0.0670 49 H14 -3.1601 -0.9078 -5.6094 H 1 noname 0.0863 50 H15 -2.3866 -2.9372 -1.8762 H 1 noname 0.0816 51 H16 1.6558 6.1747 0.3931 H 1 noname 0.0809 52 H17 4.1802 5.9996 2.4656 H 1 noname 0.0453 53 H18 5.3113 6.0243 1.0915 H 1 noname 0.0453 54 H19 3.8875 7.0925 1.0915 H 1 noname 0.0453 55 H20 -3.7489 -4.7945 -2.2321 H 1 noname 0.0520 56 H21 -3.4605 -6.5654 -3.6994 H 1 noname 0.0250 57 H22 -4.6402 -5.9029 -4.8559 H 1 noname 0.0250 58 H23 -2.9628 -5.3073 -4.8559 H 1 noname 0.0250 59 H24 -6.0170 -4.4195 -2.1342 H 1 noname 0.0250 60 H25 -5.9835 -3.5289 -3.6750 H 1 noname 0.0250 61 H26 -6.1433 -5.3017 -3.6750 H 1 noname 0.0250 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 9 10 1 13 12 13 1 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 17 2 21 16 20 2 22 18 21 1 23 19 22 2 24 20 23 1 25 20 22 1 26 21 24 2 27 21 25 1 28 23 26 1 29 23 27 2 30 24 28 1 31 25 29 2 32 26 30 2 33 27 31 1 34 28 32 1 35 28 29 1 36 30 31 1 37 31 33 1 38 33 34 1 39 33 35 1 40 3 36 1 41 4 37 1 42 4 38 1 43 4 39 1 44 7 40 1 45 11 41 1 46 11 42 1 47 11 43 1 48 16 44 1 49 18 45 1 50 19 46 1 51 22 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 29 51 1 56 32 52 1 57 32 53 1 58 32 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1