3449
  -OEChem-04252408123D

 42 45  0     1  0  0  0  0  0999 V2000
   -1.7798   -0.1547   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -2.2465    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    2.5520   -0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.2370   -0.2373 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4261   -1.0333   -0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8350   -1.2079   -1.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3130    0.4450   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -1.4462   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -2.5749   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -1.7725    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    0.8596   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -1.1881   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.3498    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -2.9346    0.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6401    0.9258    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -2.5987    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    2.1685   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    2.6887    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    3.0922    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.3471    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    2.4919    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -1.0654   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.9438   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.5212   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -3.3382   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -2.5800   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.6017    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -1.6986    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -1.6791   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -4.0084    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    1.8395    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    0.3271    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -3.0551    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    3.4371    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    4.1354    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -0.1242    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    1.3981    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282   -0.1191   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -2.5017    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    2.8278    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    3.1525    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450    1.4644    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  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 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3449

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
5
3
6
9
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.29
11 0.08
12 0.27
13 -0.14
14 0.42
15 0.41
16 -0.29
17 0.08
18 -0.15
19 -0.15
2 -0.68
20 0.27
21 0.28
27 0.15
3 -0.36
33 0.15
34 0.15
35 0.15
39 0.4
4 -0.81
5 0.28
6 0.28
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
5 1 5 6 7 11 rings
6 5 6 9 10 14 16 rings
6 7 11 13 17 18 19 rings
7 4 5 7 8 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00000D7900000001

> <PUBCHEM_MMFF94_ENERGY>
70.179

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.08

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18266749167225235036
10948715 1 18194120703076691668
10967382 1 18125717881494932604
1100329 8 17904192638085792290
11582403 64 14519099174692463167
116883 192 18267585890993908718
12035758 1 18412835676549366785
12553582 1 18051129499795454046
12716301 132 18408876335040374336
12788726 201 18261957452770454650
13140716 1 18051122898203814897
14787075 74 18269832034715986653
14790565 3 18197506112501945176
14955137 171 16678667567693653784
15042514 8 18409729539221347000
16945 1 18270384118132682030
19591789 44 18267303123501093253
20645476 183 18189347787947213932
21041028 32 18121504810761803183
21197605 99 18269004240779946243
21524375 3 17977951181091044558
22182313 1 18059870454301803566
2334 1 18340474561367422445
23419403 2 17488452139089323544
23557571 272 18341626931800964028
23558518 356 18265603458739676376
23559900 14 18200867393516295032
2748010 2 17907838949324122820
352729 6 18268994172453347110
3759504 43 18261110716778866476
394222 165 17829327986677643232
576247 118 17975155419443061506
7364860 26 17112133495366922586
81228 2 18265595753605095233
9709674 26 18271524209392263974

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
5.15
4.16
1.09
4.08
0.41
0.05
1.38
0.15
-3.6
0.66
-0.2
-0.61
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.474

> <PUBCHEM_SHAPE_VOLUME>
218.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$