25015
  -OEChem-07012622333D

 42 45  0     1  0  0  0  0  0999 V2000
    5.0546   -1.1855    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903   -0.1277    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    0.6846    0.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6617   -0.5724   -0.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5294    0.8219   -0.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9936   -0.3984    0.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9535    1.7983    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    1.1118    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.4429    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.0719    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -1.7576    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.6240   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.6724    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -0.3786    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    2.1533   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    0.8883   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -1.5539    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    0.9773   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -1.5622   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -0.2319   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.5889    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    0.9190   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.6574    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    2.6435    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    2.1816   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    1.3240   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    1.4828    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    2.9752   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    2.0508    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.7123    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -0.6568   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    0.2373   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -1.5229   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -2.5808    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    2.3422   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    3.0164    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -2.1166    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -2.5184    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -1.5079    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    1.9263   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -2.3396    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -1.7706   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 37  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25015

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
11 -0.29
13 -0.15
14 -0.14
15 0.14
16 -0.14
17 0.14
18 -0.14
19 0.06
2 -0.57
20 0.49
30 0.15
34 0.15
37 0.4
4 0.14
40 0.15
5 0.14
6 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000061B700000001

> <PUBCHEM_MMFF94_ENERGY>
55.3943

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340189900606517480
10616163 171 18411418393186862383
10646746 165 18409448064059948420
10967382 1 18410011052404305329
11132069 177 18410011052610072657
11471102 20 18411134757619860856
12236239 1 17458064841964664962
12403259 226 18336820893240458260
12403259 415 18335129891327298604
12596599 1 17988099866588991103
128620 24 17775002388322159735
13140716 1 18337115678056763649
13224815 77 18411421712927290477
13862211 1 18409442592398480211
14115302 16 17676494968478869230
14178342 30 18123461688214631416
14223421 5 18339079268142242908
14252887 29 17918000459773094454
14787075 74 18269551796325697816
14790565 3 17400083461805628804
15196674 1 18410291440807070097
15375358 24 18409447011777247139
15536298 74 18342739628160745193
15635459 17 18272661116424761911
15788980 27 16877941637761563823
15848702 151 17774731874165435087
16945 1 18266183837722697136
17349148 13 17894346674577670250
17802600 8 18409445869205105064
1813 80 17313104154948094725
18522853 276 18411980269393009649
19141452 34 18202565111919750327
192875 21 17167868551622769900
200 152 18131910477311836539
20510252 161 18271243820515109353
20645477 70 18130791144025186358
21267235 1 18409737252893102115
21421861 104 17969777484395713427
21452121 103 18270952561877055792
221490 88 18335708307167464698
23402539 116 18341322374868521414
23557571 272 18272655601829022388
23559900 14 18340201891347786642
2748010 2 18338240478130055852
2871803 45 18335416855002687795
296302 2 18272370914132326297
3286 77 18334290942759569644
335352 9 18409728435008485751
34797466 226 16199877287941755665
34934 24 18410287026071456035
350125 39 18409729578150709848
351380 180 18410289224756984698
4214541 1 18410291376678232569
5104073 3 18411136943721246753
5374978 207 18408600370591210616
59755656 215 18336267838680976382
69090 78 18272647969545660375
7495541 125 16226621800523207649
8809292 202 18260551138379878507
9709674 26 18411704261677831023

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.64
2.11
0.83
3.7
0.4
0.25
-1.31
-0.26
-0.07
-0.09
-0.52
-0.1
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.391

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
