24728635
  -OEChem-06192615443D

 38 38  0     0  0  0  0  0  0999 V2000
    2.5398    0.3773   -1.1287 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -2.1510    0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    2.7479   -0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -0.0607    0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    0.2390    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.2001    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.9390    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    1.4716    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    0.3480   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    1.5260   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.8845   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -0.0504   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.5881    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -0.6930   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -1.4974    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -3.3036   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    3.2578    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    1.1431    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -0.5758    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    2.3945    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -1.7722   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    0.7325   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -1.0060   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -1.5922    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.1008    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -1.1776   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    0.3058   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -1.5631    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -2.5156    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -1.0268    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -0.2829   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -0.8048    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -4.1771   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -3.4119    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -3.3170   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    2.5439    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    3.4997    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    4.1751    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24728635

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
38
28
58
73
14
71
64
41
42
65
5
77
17
72
34
54
48
70
62
39
74
51
75
16
9
67
2
50
79
81
3
76
26
80
40
33
37
20
53
60
31
61
56
68
4
55
32
8
44
59
63
27
45
78
46
10
29
43
24
23
57
22
13
15
69
35
12
25
30
36
21
19
47
6
52
49
7
11
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
10 0.08
11 -0.15
12 0.27
13 0.23
16 0.28
17 0.28
2 -0.36
20 0.15
21 0.15
3 -0.36
31 0.36
32 0.36
4 -0.99
5 -0.14
6 0.14
7 0.08
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0179543B00000001

> <PUBCHEM_MMFF94_ENERGY>
51.9625

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18410574028154274595
11578080 2 17751056180996228884
11680986 33 18196372739060999561
12403260 363 18413389856543708677
124424 183 18113905965695711635
12507560 14 18413952784441869516
12715332 25 18341332270984945783
13140716 1 18268720583052377299
13551218 46 18264486183575791122
13690532 89 18409169909108755861
13862211 1 18410009923092033855
14115302 16 18187093883324980678
14466204 15 18268153059075408609
14911166 2 18339655511293836653
15048467 5 13183019601564898091
15099037 51 18408324384667139183
16945 1 18270422558248288621
20028762 73 18130787910559066551
20510252 161 18126566717783654576
20600515 1 18272380754208681320
21029758 11 18342458123177740469
21501502 16 18125165093528825861
21650355 55 18411412891760790264
2297311 6 18270691849162306078
2334 1 17836940257916587397
23366157 5 17972882737620001484
23402539 116 18271800190372437127
23557571 272 18058742295337063172
23558518 356 17975134558787203639
23559900 14 18271245036212133480
2748010 2 17979094694626996157
335352 9 18410293614429774407
34934 24 18338238296777494572
4340502 62 15267341812159079694
43471831 8 18119815707440881802
5104073 3 18198919187365282715
58807428 26 18051144592051946226
69474 34 18272081713053087728
74978 22 18267309913733573111
81228 2 17914080632391090704

> <PUBCHEM_SHAPE_MULTIPOLES>
336.98
8.99
3.04
0.89
3.05
0.55
-0.02
-3.85
1.76
0.6
0.36
0.47
0.09
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.539

> <PUBCHEM_SHAPE_VOLUME>
206.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
