67895822
  -OEChem-04202400193D

 43 46  0     0  0  0  0  0  0999 V2000
   -3.0445   -3.0905   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -3.0618    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -1.4209    1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    1.3029   -0.3659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640    1.8743    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    0.4457   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    2.8344   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954    0.5683    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    1.9979    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    2.2028   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -0.7324   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -0.4713    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -1.8498   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    2.2349    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    1.5943   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -1.7210    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    1.0501   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    1.6586    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.0180   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    0.4524   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.8745    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062   -1.3597    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -3.1667   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732    0.7955   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -0.5152    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -1.7663    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    3.7028    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    3.2337   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    2.8256    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -0.7525   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -0.3579    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    2.7045    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    1.5618   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -2.6118    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.6919    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.5469   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279   -2.3860    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -4.2223   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -2.8307   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -2.6341   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    1.4946   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901   -0.8706    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -3.6545    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  2 43  1  0  0  0  0
  3 26  2  0  0  0  0
  4 20  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67895822

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.31
21 0.09
22 -0.15
23 0.28
24 0.16
25 -0.15
26 0.63
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
41 0.15
42 0.15
43 0.5
5 -0.2
6 0.04
7 0.31
8 0.04
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 26 anion
4 5 6 8 9 rings
6 10 14 15 17 18 19 rings
6 4 20 21 22 24 25 rings
6 6 8 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
040C020E00000001

> <PUBCHEM_MMFF94_ENERGY>
115.3428

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.042

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 15250143625209581873
10483366 6 18268970087268204135
10616163 171 18411138034690522279
10675989 125 16752109923317656629
11014199 57 17908417309557431295
11513181 2 17987795181699100543
11524674 6 17418092096483700807
11552529 35 18130499816641236213
117089 54 17900838342159532203
12107183 9 17761775065818869321
12467345 10 18409731750733910866
12553582 1 18338221752299492145
12633257 1 17774734146667377833
12788726 201 17416687938478456905
13103583 49 18059587905335381329
13402501 40 18343586218028935023
13583140 156 18271509927930438948
1361 2 17968949733362743164
13631057 29 18412544323148024008
14394314 77 18411706482867357585
14617045 38 18410580578184732995
14765038 42 18200613430976671385
15196674 1 18408323259132441472
15537594 2 18187369796292610785
16110190 28 18412269445288286529
17349148 13 17458068144895223192
1813 80 17313108531350951413
20511986 3 18114451293214091016
20775530 9 18191294078247660355
21033648 29 14764062294811282665
21673915 165 18407759227031825808
23559900 14 18410565210713581657
338550 245 18334019393315071764
339767 52 18261384546961333109
3737641 26 18337674114031601278
46194498 28 16951405597529294117
463206 1 18264212572451551795
6823239 73 18057898948111757678

> <PUBCHEM_SHAPE_MULTIPOLES>
512.48
12.23
3.55
1.01
4.86
1.57
0.12
3.15
-1.41
-2.16
0.33
-0.01
-0.08
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1145.868

> <PUBCHEM_SHAPE_VOLUME>
273.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$