68888
  -OEChem-05062413083D

 30 29  0     0  0  0  0  0  0999 V2000
   -1.7275   -1.4202   -1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    1.6160    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -0.2340   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.5807    0.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.5739   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.5794   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.9269   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.4812   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    0.4689    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -1.5817    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -1.1873    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.0837    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    0.4328   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914    2.0932    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    1.9862   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    2.7569   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    0.5500   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    1.2880   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403   -0.4708   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    0.6111    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    1.2258    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -0.5168    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.7265    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -2.5296    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    0.1405    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.0535   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.0199    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.0432    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    0.9327    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    1.8538   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  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  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68888

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.3
12 0.06
13 0.66
2 -0.65
25 0.37
3 -0.57
30 0.5
4 -0.73
5 0.06
6 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 13 anion
4 5 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00010D1800000001

> <PUBCHEM_MMFF94_ENERGY>
17.1895

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18040157309878825916
10366900 7 12396593952599801694
10498660 4 18336537283126788613
10751810 167 15267345102277945265
11127187 94 14620794903335925413
11137873 295 11743835863615044729
11543360 7 16917061209174033540
11715629 250 18410851049534495372
12251169 10 7997965791086111130
12932764 1 18272925003510310906
13214271 11 17603585227359876399
13296908 3 13254501059714696939
13618510 140 18261108526313688964
13764800 53 17894923939651788794
14123260 362 18113626698342779868
14251710 61 11383826108163534381
14252887 29 9727632808992183094
15775835 57 18412545392373022889
17834072 14 10303809835244641778
18186145 218 18341898489344792498
19107657 9 17968108490475109508
20281407 28 11024114243839255538
20281475 54 10087637126361345896
20361792 2 12823292411969281610
20653085 51 18343026609581155994
20671657 1 18262792948405939130
20671657 53 14620794899167838474
20828058 19 9151166541523723987
20828058 34 18335419071316562850
20871999 31 17274817008321921895
21501925 9 9151167636946164626
21524375 3 18187359900788655114
22485316 2 12031784743283664690
22926399 37 18334283254757781333
4028521 119 18408878529674002597
9882013 296 15285650909965575138

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
7.78
1.64
1.13
4.91
0.19
-0.05
3.29
-1.06
0.18
0.08
-0.65
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.304

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$