94751
  -OEChem-10101916213D

 34 34  0     0  0  0  0  0  0999 V2000
   -2.6485    0.8675   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -1.4638    0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236    2.2698    1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -1.3521   -0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    0.7063    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.5774    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.2479    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.1513    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.7581   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    1.3458    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -0.8453   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -0.3631    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925    0.2437   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    1.5270   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -2.8548   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722   -0.3170   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    0.8983   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -3.3970    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    2.2944    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.1092    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    1.1926   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -0.7999    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    0.2794   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    1.4382    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941    2.5880   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.9772   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -3.3901    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.7176   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    1.3806   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783    0.9650   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226   -0.1677   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -4.4607    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -3.2688    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -2.8603    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94751

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.71
11 0.71
12 -0.15
13 -0.15
14 0.28
15 0.28
16 -0.15
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
23 0.15
28 0.15
3 -0.57
4 -0.57
5 0.03
6 0.03
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 6 anion
6 5 8 9 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0001721F00000001

> <PUBCHEM_MMFF94_ENERGY>
43.4237

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17632579336226164656
10756046 5 18117850016831324596
12236239 1 18040154007481686744
12293681 25 17845113838384734431
12346177 29 18342735255926508895
12553582 1 17981610682296033478
12555020 224 18338237042420320838
12788726 201 18117848917240646882
13052359 8 18335416889916729963
13140716 1 18271247247672028433
13380535 76 18342738472946612951
13538477 17 18334294284064855704
13760787 19 18041001752215790726
14115302 16 18408885135655495964
14993402 34 18334577910514668372
15885798 251 18050574233359671067
16752209 62 18336819909202480115
16945 1 18342185448641552664
17349148 13 18342170038245984709
187816 3 18272083873279251397
200 152 14261345843275392084
20279233 1 17418374688695252564
20645476 183 18187085048540270629
20871999 31 18262805189041139958
23402539 116 18200865193517522293
23419403 2 17272843458286307395
23526113 38 17345768386783762988
23557571 272 18197776807362930776
23559900 14 18343582958729129296
26918003 58 13182729334347196316
2748010 2 17985259918238105601
3071541 236 18410012134920842731
352729 6 18341905103309578669
3759504 43 18113336401772482651
58051976 100 18333733537387375014
58779409 54 18340763849137635855
69090 78 16630232645828515540
74978 22 18409731789758154464
8272917 22 17024307418480718464
9709674 26 18059582356221674278

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
8.67
2.71
1.16
1.22
2.76
0.05
-1.3
1.59
-4.2
-0.54
0.57
-0.2
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.907

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$