15945417
  -OEChem-04232407503D

 36 37  0     1  0  0  0  0  0999 V2000
   -4.8317   -0.7725   -0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.8399    1.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -1.0934    1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -2.0695   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    0.5760   -1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -1.5537    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    0.1142   -0.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4917    1.1159    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -0.4017    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -1.0107   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.2686    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    0.3606   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -0.0563    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.2148    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.4924    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -1.0236    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    0.8507   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9367    0.4310   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -0.7598    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    0.3092   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    1.1145   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.4676   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    0.6847   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    2.1121    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    0.5323   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.1037    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.8600    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    1.5174   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    0.4921   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4394    1.3036   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655   -0.4645   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    1.9514   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852   -1.2550    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    1.0861    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753    2.4617   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    1.5481   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15945417

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
10 0.66
11 -0.14
12 -0.06
13 -0.14
14 0.03
15 -0.18
16 -0.15
17 -0.15
18 0.14
19 0.08
2 -0.57
20 0.08
21 -0.15
22 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.45
4 -0.57
5 -0.36
6 -0.53
7 0.18
8 0.49
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 anion
6 1 7 8 10 11 12 rings
6 14 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
33

> <PUBCHEM_CONFORMER_ID>
00F34EC900000001

> <PUBCHEM_MMFF94_ENERGY>
65.623

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14996289145345030996
10595046 47 18412543201908137802
11089746 13 18410295835191973840
11315181 36 18341617044048055729
12107183 9 17620195330145151474
12236239 1 18408884022963320307
13533116 47 18336542721088122514
13668630 136 13830130598418005821
1420 363 14045741521621152932
14386348 63 15482952761068850431
14528608 73 18341895221038275340
14848160 23 15339116835992969462
15183329 4 18272933812535499725
15348495 7 14129351727508981020
1577012 14 18411422765453143817
16988056 13 15026983768839795425
17834072 33 18412543219351595168
17844677 252 13182744744927147082
17870717 6 17132120147580930727
18222031 100 15985104120153598706
18335252 98 18041286547550738659
19489759 90 17418093196174656329
20281389 69 17894909611630612420
20511986 3 18337941338248346840
21033648 144 17968092092200153548
21033648 29 16298656261408422029
21033650 10 17914082848557422280
21150785 3 17203610406657088064
21267235 1 17917427671020243199
22224240 67 15647054851041797985
2297311 6 17203610389535065961
23035841 295 8142085364297416800
23198884 109 18272655636352245589
23402539 116 18059566971849344701
23402655 69 18260832626832314890
23557571 272 16845301509556823256
23559900 14 17774712168802746793
29717793 49 18341897364390707486
300161 21 18333168384273921226
3004659 81 17632856447162720208
34797466 226 16988564636699048584
3545911 37 17530969098426076296
4073 2 17386012814347122482
5104073 3 17676210208384869608
5385378 56 14346065366211824329
542803 24 18407760330664360642
543368 44 18334859445625968401
59755656 215 15841556266549267028
59755656 520 17530682113486899499

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
17.85
1.54
1.16
5.41
0.09
-0.12
-4.41
4.04
0.37
-0.09
-0.69
0.02
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.323

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$