66899839
  -OEChem-04232413423D

 48 49  0     0  0  0  0  0  0999 V2000
    1.7494    0.1827   -2.4050 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    2.3735    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -2.4918   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -2.3706    1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730   -0.9001   -1.6724 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.5724   -0.5056    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    0.1193   -0.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638   -0.4095   -0.5243 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2047   -0.5665   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -0.6130    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    0.0550    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6319   -1.2511   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    0.6827   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872   -1.2636    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    0.7043   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.2288    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    1.8183    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    1.2720   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    1.7967    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6785    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -0.3931    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    0.3061    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    0.2801   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    2.3518   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    1.6525   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -1.8263    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -3.9112    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    0.0046   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -1.5829   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394   -1.1826    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7212    0.4051    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   -0.5453    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    1.0630    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356   -0.6984   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3792   -2.2789   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -0.2751   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7276   -1.8344    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153   -1.7253    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858   -0.2466    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    1.2317    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    1.2943   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    2.2203    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.2239    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    3.4207   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251    2.1911   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -4.1517    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -4.3722   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -4.2967   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 36  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
66899839

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
11 0.37
13 0.1
15 0.19
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.17
20 0.08
21 0.09
22 -0.15
23 0.13
24 -0.15
25 -0.15
26 0.63
27 0.28
3 -0.43
36 0.4
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.52
6 -0.52
7 -0.87
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 14 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
6 13 15 16 17 18 19 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
03FCCF7F00000001

> <PUBCHEM_MMFF94_ENERGY>
88.0862

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17775278371164612680
10391435 84 18336258038145277738
106641 1 16200425880251737188
10674148 151 18413108334412139833
11135609 99 18410294740170109238
11315181 36 18187369826616285960
11796584 16 18335986389584053186
12202916 173 18060698390499285935
12643181 29 18408321094595882258
12760667 363 18272653454482544137
12838863 1 18201430437352998679
14849402 71 13613938047387547002
15183329 4 14923943436632868528
15439362 3 17542216862388551765
15510800 12 18201170905010612790
17492 89 17973730460889558571
18603816 31 18130212835416609487
19611394 137 18060419115299697832
21307412 95 18336818797639199055
21781051 124 17969236693323530883
22224240 67 15697994133228591388
23559900 14 18265892638988060041
23576562 1 13335603305164482482
3004659 81 18114178653269873504
3009799 131 14634875237021253828
3383291 50 18413110589143765331
397830 11 18272079553238250688
54039377 194 17822585987492385515
559249 180 18259985951001690265
5718773 13 18130781317546253543
5758199 1 13686293570411067084
59521270 166 18041275452811280660
59682541 35 17632286875350663634
5969126 39 16515682209591591108
6138700 20 18412260658434168807
9709674 26 18126841827893392393
9862886 166 18412829083948516592

> <PUBCHEM_SHAPE_MULTIPOLES>
509.07
21.05
2.92
1.22
52.25
2.2
0.36
12.58
0.02
-3.92
-0.66
-0.15
-0.09
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.685

> <PUBCHEM_SHAPE_VOLUME>
289.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$