131751996
  -OEChem-09042107413D

 36 37  0     1  0  0  0  0  0999 V2000
    2.9942    0.9625    0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -0.5805    0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -1.2795   -1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.0106   -0.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2248   -0.4257   -0.3711 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8283    2.0143    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    2.0516   -0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3618   -0.8624    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -1.1381   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.8833    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -0.3221    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    2.2502   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -0.2683    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    1.1624    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -2.3467   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    0.2561    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -1.1022   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -2.2655    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    1.3801   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -0.6000   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    3.0119    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    1.8547    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    2.9589    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.6303    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.9576    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -1.0005    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    2.4822   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    1.3571   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    3.0855   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    2.1496    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -2.9556   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -2.7575   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    0.4521    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -2.7500    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -2.9796    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838   -1.9318    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751996

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.14
11 -0.29
13 0.71
14 -0.15
15 -0.3
16 -0.14
17 0.49
18 0.06
2 -0.57
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 0.28
5 0.14
7 0.14
8 0.14
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 1 4 5 9 13 rings
7 4 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
7

> <PUBCHEM_CONFORMER_ID>
07DA603C00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0871

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410852179116123715
10618630 7 18408609149309152068
11132069 177 18411137987408919801
11759241 127 18409168818398196092
11769659 78 18272650181817593665
11806522 49 18339078319175951569
12839892 36 18269819974738216826
13583140 156 16845562098154760537
14181834 199 17677625335009418452
14289901 80 17418086624494996107
15196674 1 18410293648357054265
15309172 13 12319738059637573273
16945 1 18270127953298136736
17357779 13 18261659433321276653
1813 80 17895489054442969461
18186145 218 17749384892913878243
19141452 34 18341335505247988513
200 152 18131625686261657705
20281475 54 18411428284285464028
20645477 70 18193266615076818207
21267235 1 18340778099543744179
21339142 126 18114460046484053733
21501502 16 18410300236958575768
221490 88 18337679735900763643
22213442 358 18413669123553444145
23402539 116 18260542312485686162
23419403 2 18127100139288861321
23557571 272 18199752453511312964
23559900 14 18196933275944413954
2748010 2 18044111265255982760
3286 77 18201433722559523704
34934 24 18263922146794495209
5104073 3 18413671326650121856
7364860 26 18125722528697240625
76465 3 18260819376594476058
81228 2 18116164280743163728
9709674 26 18411707568976832690

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
7.26
2.52
1.04
0.77
0.07
-0.25
-3.92
0.59
-0.65
-0.51
-0.17
0.08
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.061

> <PUBCHEM_SHAPE_VOLUME>
198.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$