61102035
  -OEChem-05142404173D

 35 36  0     0  0  0  0  0  0999 V2000
   -2.6853    1.8450   -1.0600 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    1.5885    0.6043 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    1.2313   -0.1851 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -2.3546    0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -0.3733   -0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.5204   -0.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.7149   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    0.1897   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -0.5473    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.1733    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.9950    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -1.3268   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -0.1855   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.8296    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355   -0.7299   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -2.3703    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042   -1.4655   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    1.4267    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    0.6471   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    2.7672    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    4.2317    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    0.5729   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.7565    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -2.4005   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    0.5037   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131   -3.3660    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -1.7577   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    2.4985    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    2.6712    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    2.3390    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    4.7778    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    4.6967   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    4.3627   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -2.5185   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762   -1.0869   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61102035

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.33
10 0.54
11 -0.15
12 -0.15
13 -0.15
14 0.19
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 0.23
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.19
34 0.4
35 0.4
4 -0.57
5 -0.55
6 -0.9
7 0.12
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 7 8 11 13 16 17 rings
6 9 12 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03A457D300000001

> <PUBCHEM_MMFF94_ENERGY>
68.6249

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18113888347708475229
10670039 82 18262252079275006516
12107183 9 17758952624076792866
12403259 226 18270958054638924233
12788726 201 18334849520483867313
12916748 109 18334859441520781810
12954195 1 18339648836592885574
138480 1 15745007768721816777
14251751 93 18410288077768491031
14341114 176 18335707143357837023
14363568 33 17470466478427986905
14790565 3 17764030164674787969
15196674 1 18410572885650372892
17844677 252 18409737248698205798
19930381 70 17906729555361889409
200 152 17918276488868884947
20510252 161 18408600375250031723
20645477 70 18202852045868764982
21267235 1 18411145739856933726
21279426 13 18268712702262194918
221357 26 18342736321125611205
221490 88 18412546526724469376
22182937 141 18269277859459885289
2297311 6 18337962276319501063
23402539 116 18263917898734489230
23557571 272 18410014355650894151
23559900 14 18409441522550410979
23845131 108 17759532071770159945
2871803 45 18335131016560984383
3004659 81 18260548918842135358
350125 39 18410296912727572801
4028521 119 18187354433600976111
4214541 1 18409448059480105622
5048184 11 18122060893168623953
5104073 3 18340764862902561344
5281201 14 18413112762259320174
9709674 26 18342741762828323310

> <PUBCHEM_SHAPE_MULTIPOLES>
405.64
10.52
3.51
0.78
7.42
3.27
-0.07
-1.48
-1.51
-3.89
0.62
-0.25
0.13
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.41

> <PUBCHEM_SHAPE_VOLUME>
232

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$