16219560
  -OEChem-04262403393D

 46 46  0     1  0  0  0  0  0999 V2000
   -1.4583   -0.8432    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    0.5016   -0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278    1.1345   -1.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    2.3510   -1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.5095   -0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.5682   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    2.8355   -0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -2.4970    2.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -1.7700   -1.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    3.9547    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -2.1150    0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088   -2.8759   -1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    0.8354   -0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1758    0.9757   -0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8426   -0.5748    0.0917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1518    0.4819    0.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7429   -0.9472    1.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1664    0.7431    0.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4408    0.0062   -0.1066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8849   -2.3754    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    2.2609    0.5440 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2793   -1.5135   -0.3005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4544    2.6219    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -2.2492   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    1.5718    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    0.4412   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354   -0.6376    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630    1.1525    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -0.2547    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    0.3065    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    0.2013    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    2.7369    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -2.6101    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -3.1045    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -1.9514    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    1.0280   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.8484   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.5845   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    2.5301    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.9646    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    0.1755   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    3.7895   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -3.4123    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -1.3232   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.1058    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -2.5816    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 45  1  0  0  0  0
 11 24  1  0  0  0  0
 11 46  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219560

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
56
37
21
39
48
13
25
51
38
7
26
27
40
16
31
18
47
5
36
9
10
34
6
46
24
19
55
41
44
23
45
17
3
28
57
53
42
35
32
8
11
52
33
54
15
49
50
43
12
1
22
4
14
20
30
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 -0.68
11 -0.65
12 -0.57
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.34
23 0.28
24 0.66
3 -0.68
36 0.4
37 0.4
38 0.4
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
46 0.5
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 11 12 24 anion
6 1 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00F77DA800000002

> <PUBCHEM_MMFF94_ENERGY>
60.5067

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.851

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18337113487296225829
11582403 64 17038313173931971045
12363563 72 18129105515638392158
12549972 3 18334863839672756345
12553582 1 18058467429692619542
12707595 3 18201445744262266342
12788726 201 17835243342281970994
13134695 92 18201434744983143164
13533116 47 18341902935015862547
13544592 145 18334009463487963109
14223421 5 18263649622323777571
14866123 147 16973933121608573074
1813 80 17274271535049234252
18915476 22 18271521017461553168
19049666 15 18409448089814207425
20600515 1 18194136113772719428
20603629 256 18059865020466592938
20645477 70 18131355249403710661
20681651 13 17559679640935898363
20693207 138 18334857208058459221
20832881 197 18122057611897349777
221490 88 18262531371922812518
22182313 1 18115588296149477083
22943178 12 18262237832467012659
23175994 123 18200029512871337828
23526113 38 18411697656207676850
23557571 272 17896038917899798553
23558518 356 18411423882366576761
23559900 14 18260543437429754636
2748010 2 18189340228772961595
469060 322 17259331701463373519
495365 180 18200581596916495041
6049 1 18261967339700585457
621550 34 17979079606607280537
7364860 26 18272081725695298712
7399639 24 17907300201832875755
7615 1 16271657762194516513
81228 2 17622178862444403960
8809292 202 18260834743850284775
9709674 26 18261954145592947263
9981440 41 17840558699112998961

> <PUBCHEM_SHAPE_MULTIPOLES>
423.48
8.05
3.91
1.81
1.82
1.34
-0.87
-3.66
1.04
-3.82
-1.45
0.47
-0.16
3.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.638

> <PUBCHEM_SHAPE_VOLUME>
244

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$