70637464
  -OEChem-04262412103D

 34 35  0     1  0  0  0  0  0999 V2000
    0.7320    2.3538    2.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    2.6985    0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -2.1763    2.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -2.4896    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    1.0971   -1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073   -1.0000   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.5708    0.8193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2680    0.4001    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    0.0318   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -0.7754    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.4410   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.9852    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -0.9098    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.2537   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783   -0.6800    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    0.1309   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    1.3064   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -1.8765    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813   -0.2361   -2.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -1.1698   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991   -0.9478   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -0.0078   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0166    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    2.3651   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -1.8298    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    0.8189   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -0.8586    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    2.1406   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -0.0595   -3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.7234   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -1.3282   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    3.2497    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -2.9181    3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    0.9934   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637464

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
15
8
5
9
7
14
3
10
2
12
11
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.65
10 0.09
11 -0.15
12 0.66
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 -0.15
18 0.63
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.63
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.5
33 0.5
34 0.5
4 -0.57
5 -0.65
6 -0.57
7 0.35
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0435D79800000001

> <PUBCHEM_MMFF94_ENERGY>
70.7154

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.999

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 15769489833431778315
10906281 52 18272375325576008064
11370993 70 17894636954606850022
11578080 2 17903106608365665616
11640471 11 15647334211876558788
11961588 58 17241612895207893126
12363563 72 17916881131482726054
13149001 5 18339930419112551042
13544653 18 15554446262655146279
13911987 19 17986694721531820188
14115302 16 17967535675087258566
15848702 151 17704070698828959117
16945 1 18411421670030339257
17780758 139 13251440926282988014
1813 80 16486989370584307876
18186145 218 18409445903960638193
18915476 22 17843974877444998384
20645476 183 16877664586495978635
20645477 70 17989200495029193989
20671657 53 17489311862518812021
20832881 197 18342177709268585017
21069387 34 17203619184921329878
22182313 1 18118412979553271923
231179 274 14707211002330316294
23419403 2 18053691309889531458
23493267 7 16515409573056259833
23526113 38 18271528684014950472
23557571 272 17825394243305772352
23559900 14 18334583451923949702
238 59 17916021459123534132
2637199 183 16443353039521884430
2748010 2 18118974834232075355
298252 57 16950292788571966632
3286 77 18201717362152090413
463206 1 18272934873324935518
4990 188 18342731923506368159
5262128 65 17989212542243920208
633830 44 18337657690414025069
81228 2 17609500780316838571

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
7.65
2.29
2.14
4.57
0.88
-0.14
-1.95
5.6
-0.75
-1.59
-0.67
-0.36
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.997

> <PUBCHEM_SHAPE_VOLUME>
225.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$