2191016
  -OEChem-05012417153D

 38 39  0     0  0  0  0  0  0999 V2000
   -4.0665    1.5860   -0.1899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -1.0840   -1.4641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -2.3951    0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    3.5896    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -2.9030   -1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -0.4562   -0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    0.4866   -0.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.1958   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    1.4855    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    0.0016    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    1.0350   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    0.6464    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    1.6798   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    2.1579    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.7439    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    0.1464   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    1.6925    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    2.4978    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    0.3271   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -3.3308    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -3.3413    2.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -2.2737   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -0.6359    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    1.1986   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    0.4864    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    2.3291   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    3.1256    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -1.6240    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -2.2608   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -2.4041    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969   -0.2884   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    1.2228   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -0.0183   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -4.3302    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -3.0320    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -4.0472    2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -2.3435    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -3.6185    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2191016

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
24
56
6
58
23
16
11
14
33
25
5
27
53
50
28
40
54
52
47
9
42
20
32
8
57
12
37
34
55
41
44
18
45
36
21
17
2
31
26
19
13
3
10
22
35
15
49
43
30
4
38
46
7
59
39
29
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.37
16 0.37
17 0.19
18 0.7
19 0.73
2 -0.28
20 0.28
22 0.86
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.43
4 -0.57
5 -0.57
6 -0.84
7 -0.62
8 0.1
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 cation
1 7 acceptor
5 1 7 17 18 19 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00216EA800000001

> <PUBCHEM_MMFF94_ENERGY>
58.5131

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18342458149195263134
107951 10 18261117322755195623
11211813 140 17317016089262760794
11578080 2 17559670827198544096
12156800 1 12820202561326528459
12236239 1 18188777132485385636
12363563 72 17985259918353858247
12553582 1 18195807594806304505
12788726 201 18411415141891110971
12821665 9 18264498458998375348
13135754 10 17606151513174256963
13941206 138 18114743733258412179
14251740 79 18409163298922199599
14251757 5 18335145335987308426
14844126 61 18201429303075021294
14866123 147 18343864416578731335
15322534 239 18263928743954803058
15463212 79 18261669264517513856
16752209 62 18338214026128320733
167882 2 17471282960559652765
17859628 97 18263361382974022931
18785283 64 16682041333314452273
20645476 183 18040714753710644873
20681677 155 18410856538413327776
21315764 21 16230498557731587206
21634736 98 18263077880788897516
23557571 272 18195232537203335600
23559900 14 18201990054374764088
23728640 28 18343021073494690959
3411729 13 17764038961094630921
445580 42 18333452066489620370
469060 322 14346367873337188275
4921388 177 18114186383894429966
5282940 2 18045489816635728851
5309563 4 17762905758931235254
59755656 215 18201711809429218661
602551 16 18201995500340112388
81228 2 18268981159019269777
9709674 26 18128804412344770280

> <PUBCHEM_SHAPE_MULTIPOLES>
432.88
9.37
4.17
1.57
11.85
2.44
-0.22
0.46
2.86
-4.7
-1.6
-0.51
1.14
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.673

> <PUBCHEM_SHAPE_VOLUME>
253.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$