68350307
  -OEChem-04192418333D

 34 35  0     0  0  0  0  0  0999 V2000
   -3.6468   -1.0858    0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -2.1832   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.7894    0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -1.9314    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    0.4907    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -0.9191    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -1.6467   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.3087    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -3.3896    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    0.8599   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    1.4560    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    0.5544    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -0.6974   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    2.1946   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    2.7907    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    3.1600   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    1.0286    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.2233   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.6398    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -0.4693    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -3.8907   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -3.5730    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -3.8700    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    0.1262   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099    1.1850    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.8659    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -1.3596   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    2.4826   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    3.5423    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    4.1992   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.7009    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.5248   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    1.0092   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -2.0278    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 34  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68350307

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
4
16
8
11
12
13
3
10
15
9
5
2
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.12
5 0.03
6 0.05
7 0.62
8 0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 donor
1 9 hydrophobe
6 5 10 11 14 15 16 rings
6 8 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0412F16300000001

> <PUBCHEM_MMFF94_ENERGY>
60.7033

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17616849559143144325
10498660 4 18334852797016730876
11595378 159 18043791260687180096
12173636 292 18267585715053711141
128993 33 18198341762770939664
13140716 1 18121218937464242707
13764800 53 18336540542959324405
14142880 1 18410291372441508465
14251757 17 17985002409759383070
14386348 128 18266466399415999308
16945 1 18334569174545686067
17357779 13 18055051401752507719
18186145 218 18058732390926200340
18219364 16 17833280718089327321
18981168 100 18267574724342670216
19049666 15 18272375218122372446
19868273 325 18265048226868534915
20510252 161 18410573976740871291
20600515 1 18189350120257003799
21486144 27 17345752027000300450
21524375 3 18124587592110343039
22182937 141 18199756851189105049
22907989 373 18409162238112887316
23402539 116 18340201985863915327
23419403 2 17399480890988989599
23557571 272 18339645658596752350
238 59 17619044163072657757
25 1 17841999888289292920
350125 39 18192718834473412027
3524813 1 18130786802071498592
6442390 28 18195823881480553289
81228 2 18336549429341839443
90316 7 18261109724852183771
9925002 15 16476272739996635054

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
6.51
3.43
1.32
7.72
0.15
0.18
-1.2
-0.82
-3.65
0.21
0.1
-0.41
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
800.828

> <PUBCHEM_SHAPE_VOLUME>
206.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$