33561
  -OEChem-04242411563D

 39 40  0     0  0  0  0  0  0999 V2000
    3.0729    0.4591   -0.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.7230    0.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -0.4119   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -0.6904   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.1663    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.2138   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -1.8725    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.4589    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.7567   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    1.0615    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    1.5439   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -3.1417    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    0.1346    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861   -0.4561   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    2.3265    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    2.1506   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448    1.4548   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.3567   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.2800   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -0.5230    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    1.0775    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -1.5320    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.1793   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    0.3624    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    1.3720    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -2.4347    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    2.1014   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -3.6633   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -2.9579    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -3.8119    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -0.4062    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622    0.3995   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -0.2703   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -1.3205   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    2.9889    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    2.1163    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    2.8850    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    3.1766   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    1.9454   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33561

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
26
39
30
34
38
33
16
15
12
28
36
14
32
22
13
20
25
17
18
27
35
9
11
31
5
24
6
10
29
19
23
21
3
4
8
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.81
10 0.27
11 -0.15
12 0.18
13 -0.15
16 -0.15
17 -0.15
2 0.03
26 0.27
27 0.15
3 0.18
31 0.15
38 0.15
39 0.15
4 -0.18
5 0.27
7 -0.33
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
1 2 donor
5 2 4 6 7 8 rings
6 6 8 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000831900000001

> <PUBCHEM_MMFF94_ENERGY>
23.6512

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341890835597149808
10922049 32 18411140199480769951
11132069 177 18334010605764777429
12173636 292 18335976540849627159
12236239 1 16805330993601273430
122479 349 18342451577626222552
12403259 415 18411138022064362469
12500047 106 18409731772689003278
12596602 18 16009045993795244836
13081056 2 18343019995178578121
13544592 145 18341900671383494150
14178342 30 18043801190509214794
14866123 147 16542436342178086190
15042514 8 18117290348660516459
15295992 7 18343304764384454344
16945 1 18187380796389716223
18186145 218 18273495654540359024
19049666 15 18413388735435632954
19433438 15 15626230099735846440
19784866 170 18114754716016860157
200 152 16056882394845377550
20510252 161 18340486767854076649
20645477 56 18410853304313276056
20645477 70 17346887749824247454
21033648 29 18410285904584358352
21486144 27 18272926154920255164
21524375 3 18339643343567181751
22943178 12 18200313342022954498
23175994 123 17846230920997491452
23366157 5 17389106642109291683
23402539 116 18339635772051866791
23557571 272 18195809785239723008
23559900 14 18341896290685481804
2748010 2 17826241688241355319
3004659 81 18189628138386811262
43471831 8 18114458977174587739
495365 180 17775556538462812362
59124914 9 18125727790005830657
6049 1 18270688687623303272
633830 44 18201429251435154541
7364860 26 18049721811295216855
7808743 9 18189340241932488644
81228 2 18046056331295746499
84936 182 17979067181082711801
90316 7 17385712587147792381
9709674 26 18198621219276213686

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
8.94
2.61
1.06
6.02
0.82
-0.06
-3.7
0.73
-0.69
-0.73
0.95
-0.28
1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.06

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$