53347978
  -OEChem-04252400233D

 39 42  0     0  0  0  0  0  0999 V2000
    2.2880   -2.6981   -0.9255 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    2.3192    2.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    0.3061   -0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    0.5643    1.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    0.2129   -0.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    2.1285   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    1.6717   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    1.2040    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -0.2059   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -0.4894    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.6586   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    1.4303    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    3.4809   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    2.5673   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -1.6945    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    4.3766   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    3.9199   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -1.3575    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.7212   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -2.4126   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -2.5951   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -2.4206    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -3.8193    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -4.1090   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.3245    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    0.2593    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.0004   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    3.8516   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    2.2597   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    0.6740    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    5.4295   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    4.6179   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742   -1.2230    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -1.8748   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900   -3.0932   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963   -3.4177   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -1.9745    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -4.5747    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -5.0816   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347978

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
13
30
5
17
41
38
25
10
37
18
28
8
16
40
35
36
27
12
32
33
39
11
15
7
26
23
6
19
34
31
3
14
29
22
20
4
9
2
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.11
25 0.4
28 0.15
29 0.15
3 -0.87
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
5 -0.63
6 0.09
7 0.1
8 0.36
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 acceptor
5 1 15 22 23 24 rings
6 10 11 18 19 20 21 rings
6 4 5 8 10 11 12 rings
6 6 7 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
8

> <PUBCHEM_CONFORMER_ID>
032E068A00000001

> <PUBCHEM_MMFF94_ENERGY>
74.3092

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17183906307356336261
10090160 65 17979071918252278245
11014199 57 18339360751910043122
11069576 57 18127395963909447311
11552529 35 17986663771549156882
11578080 2 17986655173210104153
12107183 9 18339934706223181513
12156800 1 14888105760678061230
12422481 6 17695655977781137257
12553582 1 18410296865693903342
12788726 201 17757294595007274422
13004483 165 18192987119431184569
13785724 45 18196953097118661103
138480 1 18409163324924222470
14251757 5 17405161625457745158
14844126 61 17613145274921399962
17138139 8 16691028238642595975
19319366 153 17764868387423490935
20028762 73 18127412482959692094
20775530 9 18411694357573144642
21133410 52 18051668213813796938
21133410 58 18264187207045654231
21315764 21 17978751844921327167
21421861 104 18270137814996676995
2255824 54 18194123138555205276
23598288 3 17684105586260913150
23728640 28 17326886284231040648
4409770 3 17614278858266005532
5265222 85 16465593660888604654
5309563 4 18409164411572164190
5364581 5 17832959696098507810
56633871 153 18126008157239954171
59755656 520 17471849681304599068
613672 6 18192125158334926730
7097593 13 18342749489490241433
90316 7 18122914122517507479

> <PUBCHEM_SHAPE_MULTIPOLES>
476.95
7.49
6.43
1.3
3.4
1.87
-0.27
-8.4
-0.8
-6.28
0.74
0.65
-0.14
-2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.88

> <PUBCHEM_SHAPE_VOLUME>
258

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$