22333446
  -OEChem-04242417163D

 43 44  0     0  0  0  0  0  0999 V2000
   -0.3181   -1.5471    0.4287 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -1.5930    0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    2.8531    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    3.1486    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.7514    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.3947    0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.1357    0.8757 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747   -0.0048   -2.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -0.3847   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.7262   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.1920    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.1654    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -2.2054    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803    0.0389   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -0.6426   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    0.9340    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    0.1107    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    2.3708    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -0.5276    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -0.5578    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -0.8889   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    0.3638   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    1.5654   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    1.1024    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -2.9603    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -2.7149   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435    0.9721   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6875   -0.7385   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300    0.1762    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -0.8921   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -1.4905   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    0.2358   -2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    1.3791    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    0.0871    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -1.4805    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -1.5449   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874   -1.4527   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    1.1501    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    0.9297   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    1.0241   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    3.8334    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -0.5390   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -0.6288   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 38  1  0  0  0  0
  8 22  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22333446

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
9
91
8
67
47
65
94
13
80
79
75
48
46
77
18
93
73
78
30
15
57
17
96
22
60
70
29
88
50
58
36
52
49
16
14
72
86
44
71
63
69
59
84
19
74
35
40
6
11
53
92
56
26
31
54
76
66
42
95
20
43
55
68
7
37
2
64
81
4
87
85
24
12
83
3
90
39
32
21
89
5
28
51
41
62
34
33
45
23
82
27
25
38
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.18
11 -0.18
12 -0.14
13 0.46
16 -0.09
17 0.1
18 0.81
19 0.69
2 -0.56
20 0.3
22 0.27
3 -0.65
33 0.37
38 0.37
4 -0.57
41 0.5
42 0.36
43 0.36
5 -0.57
6 -0.49
7 -0.73
8 -0.99
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
3 3 4 18 anion
3 9 14 15 hydrophobe
5 1 11 12 16 17 rings
6 2 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0154C80600000001

> <PUBCHEM_MMFF94_ENERGY>
45.6544

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.063

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9871458829900288422
10366900 7 18411135831810162850
10670039 82 18335147445580823860
10906281 52 18337401439600765675
12011746 2 18343015592863389095
12236239 1 17603584119036995330
12390115 104 17985836934341667409
12553582 1 18337936948913141963
12788726 201 18263072245464498401
12954195 1 18200322013593567240
13140716 1 18266174110254605993
13862211 1 18339629096949820355
14251764 30 16702307832653432652
14347332 77 18128533765581953982
14528608 73 17895196632211656590
15880784 105 16701729566277298211
17844677 252 16702304555387716464
18222031 100 18201424913433464658
20871999 31 18409167688689876152
21236236 1 18270959047056165409
21267235 1 18411420644261389619
21304303 64 16226053296639055325
21641784 216 18187087209141598988
2297311 6 18343026588090235208
23402539 116 18272076202520135479
23557571 272 18202004279079211568
23559900 14 18338790238466135136
25147074 1 18043526119365360682
2916195 48 12901541351725263142
3004659 81 18259983799470884380
314173 85 18273212014768249592
335352 9 18410288126099736997
34797466 226 17988646324590584844
542803 24 16877656868576956098
5486654 2 18407760339217820274
59755656 215 18342176635569459214
68521 5 18410005516260318569
7237137 82 18261107435350181492

> <PUBCHEM_SHAPE_MULTIPOLES>
418.18
14.04
2.32
1.25
16.85
1.65
-0.84
-3.3
-6.66
-1.51
0.41
1.37
-0.16
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.329

> <PUBCHEM_SHAPE_VOLUME>
243.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$