@MOLECULE FDBD00212 57 54 0 0 0 SMALL USER_CHARGES @ATOM 1 Ca 8.5023 2.9835 0.0187 Ca 1 UNK 0.0000 2 O 3.1561 -1.5948 0.9875 O.3 1 UNK 0.0000 3 O1 1.5186 1.2153 -0.7406 O.3 1 UNK 0.0000 4 O2 13.8800 -1.5873 -0.9848 O.3 1 UNK 0.0000 5 O3 15.5357 1.2166 0.7359 O.3 1 UNK 0.0000 6 O4 4.2728 0.9975 1.3550 O.3 1 UNK 0.0000 7 O5 12.7810 1.0124 -1.3581 O.3 1 UNK 0.0000 8 O6 0.3589 -1.3406 -1.1063 O.3 1 UNK 0.0000 9 O7 16.6799 -1.3451 1.1078 O.3 1 UNK 0.0000 10 O8 5.4182 -0.9640 -1.5469 O.3 1 UNK 0.0000 11 O9 11.6223 -0.9386 1.5456 O.3 1 UNK 0.0000 12 O10 -1.8921 -0.9634 0.6603 O.3 1 UNK 0.0000 13 O11 18.9327 -0.9853 -0.6593 O.3 1 UNK 0.0000 14 O12 7.3441 0.6568 0.8345 O.co2 1 UNK -0.5000 15 O13 6.8890 1.3119 -1.2424 O.co2 1 UNK -0.5000 16 O14 9.7174 0.7071 -0.8420 O.co2 1 UNK -0.5000 17 O15 10.1570 1.3360 1.2463 O.co2 1 UNK -0.5000 18 C 2.9960 -0.5708 0.0012 C.3 1 UNK 0.0000 19 C1 1.6806 0.1944 0.2495 C.3 1 UNK 0.0000 20 C2 14.0470 -0.5619 -0.0010 C.3 1 UNK 0.0000 21 C3 15.3670 0.1944 -0.2516 C.3 1 UNK 0.0000 22 C4 4.1911 0.4021 0.0562 C.3 1 UNK 0.0000 23 C5 12.8583 0.4187 -0.0583 C.3 1 UNK 0.0000 24 C6 0.4855 -0.7784 0.2031 C.3 1 UNK 0.0000 25 C7 16.5562 -0.7856 -0.2032 C.3 1 UNK 0.0000 26 C8 5.5014 -0.3467 -0.2585 C.3 1 UNK 0.0000 27 C9 11.5429 -0.3209 0.2570 C.3 1 UNK 0.0000 28 C10 -0.8091 -0.0330 0.5785 C.3 1 UNK 0.0000 29 C11 17.8551 -0.0489 -0.5809 C.3 1 UNK 0.0000 30 C12 6.6570 0.6120 -0.2201 C.2 1 UNK 0.0000 31 C13 10.3942 0.6461 0.2185 C.2 1 UNK 0.0000 32 H 2.4015 -2.2030 0.9476 H 1 UNK 0.0000 33 H1 2.2739 1.8229 -0.7051 H 1 UNK 0.0000 34 H2 14.6306 -2.2003 -0.9435 H 1 UNK 0.0000 35 H3 14.7842 1.8288 0.6992 H 1 UNK 0.0000 36 H4 3.4463 1.4671 1.5480 H 1 UNK 0.0000 37 H5 13.6106 1.4763 -1.5515 H 1 UNK 0.0000 38 H6 1.1764 -1.8086 -1.3377 H 1 UNK 0.0000 39 H7 15.8597 -1.8077 1.3407 H 1 UNK 0.0000 40 H8 4.6697 -1.5808 -1.5622 H 1 UNK 0.0000 41 H9 12.3664 -1.5607 1.5606 H 1 UNK 0.0000 42 H10 -2.7062 -0.4920 0.8968 H 1 UNK 0.0000 43 H11 19.7494 -0.5192 -0.8972 H 1 UNK 0.0000 44 H12 2.9590 -1.0212 -0.9687 H 1 UNK 0.0000 45 H13 1.7193 0.6484 1.2176 H 1 UNK 0.0000 46 H14 14.0814 -1.0103 0.9699 H 1 UNK 0.0000 47 H15 15.3307 0.6462 -1.2209 H 1 UNK 0.0000 48 H16 4.0465 1.1695 -0.6753 H 1 UNK 0.0000 49 H17 13.0077 1.1864 0.6719 H 1 UNK 0.0000 50 H18 0.6538 -1.5683 0.9050 H 1 UNK 0.0000 51 H19 16.3829 -1.5763 -0.9029 H 1 UNK 0.0000 52 H20 5.6538 -1.1076 0.4782 H 1 UNK 0.0000 53 H21 11.3848 -1.0810 -0.4793 H 1 UNK 0.0000 54 H22 -0.6810 0.4484 1.5255 H 1 UNK 0.0000 55 H23 -1.0265 0.7003 -0.1697 H 1 UNK 0.0000 56 H24 17.7298 0.4300 -1.5295 H 1 UNK 0.0000 57 H25 18.0765 0.6857 0.1649 H 1 UNK 0.0000 @BOND 1 26 10 1 2 27 11 1 3 28 12 1 4 29 13 1 5 30 14 ar 6 30 15 ar 7 31 16 ar 8 31 17 ar 9 18 2 1 10 18 19 1 11 22 18 1 12 19 3 1 13 19 24 1 14 20 4 1 15 20 21 1 16 23 20 1 17 21 5 1 18 21 25 1 19 22 6 1 20 26 22 1 21 23 7 1 22 27 23 1 23 24 8 1 24 24 28 1 25 25 9 1 26 25 29 1 27 26 30 1 28 27 31 1 29 2 32 1 30 3 33 1 31 4 34 1 32 5 35 1 33 6 36 1 34 7 37 1 35 8 38 1 36 9 39 1 37 10 40 1 38 11 41 1 39 12 42 1 40 13 43 1 41 18 44 1 42 19 45 1 43 20 46 1 44 21 47 1 45 22 48 1 46 23 49 1 47 24 50 1 48 25 51 1 49 26 52 1 50 27 53 1 51 28 54 1 52 28 55 1 53 29 56 1 54 29 57 1