104999
  -OEChem-04262415433D

 41 43  0     0  0  0  0  0  0999 V2000
    3.7732   -2.0348   -0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    0.3948   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029   -0.3973   -1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -0.8040    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    2.4034    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    1.7240    0.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    0.4942    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    0.2106    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    1.8688    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4209    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.2870    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -1.7668   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -0.9676   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.3905    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.5134    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    2.4806    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.8907   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.3326   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -2.5312    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -0.3241    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -2.7508    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    0.5979   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468   -1.0775   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    3.3844    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -2.0957   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -2.0600   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -1.9390   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    2.4692    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    3.5444    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.2775    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -3.6091    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -2.3097    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -2.1301    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -3.6308    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471   -3.0836    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    1.5553   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -0.2193   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    0.6163   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -2.1210   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0817   -1.0519   -2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.5711   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104999

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 -0.14
12 0.14
13 -0.15
14 0.4
15 -0.15
16 0.16
17 0.08
18 0.08
2 -0.36
20 0.63
21 0.28
22 0.28
23 0.28
24 0.27
27 0.15
28 0.15
29 0.15
3 -0.43
4 -0.57
5 0.03
6 -0.62
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00019A2700000002

> <PUBCHEM_MMFF94_ENERGY>
82.3127

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.936

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18342741844759489672
10616163 171 18411707612221716342
10693767 8 18200007635210714255
10906281 52 18269857387775650245
10967382 1 18411702114320523728
11578080 2 13263547918929532580
12011746 2 18412544335842697381
12553582 1 18412541041713615840
12788726 201 18342460300831382256
13140716 1 17980480392626484073
13533116 47 18410005516286932586
13544653 18 18410857655167848885
13862211 1 18342171185081360918
14115302 16 18114187492027530741
14576447 43 18341891905059850412
14617045 38 18337965561906230746
14931854 50 18408040697634734294
15196674 1 18339362959359085896
15880784 105 16845293894579430328
16752209 62 18336252467150694921
16945 1 18338804527759116097
17349148 13 18202565072626422631
17492 89 18195810674340774814
18222031 100 17988918981086586557
19591789 44 18337391522057172475
200 152 18130782374292674869
20028762 73 18059847351077522647
20871999 31 18335702723836898677
21029758 11 18342453759933982089
21267235 1 18341623636780403740
21279426 13 18263359197115283167
23402539 116 18272367577444033781
23522609 53 17984735339428256656
23559900 14 18266174118233266712
2748010 2 17763462120731267953
2871803 45 18410573998495392956
314194 84 18413109463387040867
335352 9 18412546535683747309
34934 24 18339919411380500658
350125 39 18411706448354560321
5104073 3 18341332171989494256
59755656 215 18408323298509872654
76465 3 18343292644123855791
8809292 202 18263367043403309002
9709674 26 18341621377881151542

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
11.16
2.71
0.97
0.18
0.41
-0.18
3.55
-3.59
-0.72
0.75
0.48
0.29
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.017

> <PUBCHEM_SHAPE_VOLUME>
242.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$