6293081
  -OEChem-05042418193D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.9559   -1.5632   -1.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833    1.5560   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    1.0323    2.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.9432    1.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    1.2647   -0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -0.2708    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -0.6261   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    0.6805    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.0087   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    0.9533   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    1.2979    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -0.9268    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.2816    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -0.2888    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.8242    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    0.6003   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   -0.6440    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    1.1199   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -0.1242    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    0.7578   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -2.9172   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264    1.1563   -1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -0.3171   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    2.0478    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    0.6195   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -1.7243    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.8949   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -1.3291    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    1.8027   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -0.4098    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    0.5039    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -3.0414   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -3.2331   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -3.5513   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197    1.4011   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    1.7353   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.0992   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7471    1.8560   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  2  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6293081

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
15
6
17
14
5
12
3
7
13
2
9
11
8
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.08
11 -0.15
12 0.47
13 0.03
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
38 0.45
4 -0.57
5 -0.53
6 0.09
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0060065900000001

> <PUBCHEM_MMFF94_ENERGY>
88.3786

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13262399977545691660
10366900 7 16487256560525963862
107951 10 18130787863050520007
11089746 13 18411138065715525600
11315181 36 18130793390989310128
11370993 144 16298105367654813192
12236239 1 18408599249393833955
12633257 1 14201409278275086479
12788726 201 17131553830157008363
13288520 33 12895069618147685521
13533116 47 17417810570136700494
13668630 136 12607408789035376068
13675066 3 15285357336688568386
13685833 64 13110956544006679789
14341114 176 14345794942433281660
15064981 113 17916303845092332852
15163728 17 18055360128692785501
15183329 4 18130796612299146102
16988056 13 14958317090073364600
17870717 6 16558753424976492637
1813 80 10447645846304362698
19489759 90 17203611467207840616
200 152 12751519569994361346
20511986 3 18336533989424754216
20871999 31 17275103908047880369
21033648 29 17023177267099714508
21033650 10 16630255701044006266
21307412 95 15482373332207454965
21637258 2 10663805370233872117
22122407 14 17894925004873133293
22224240 67 15719392807480766513
22849339 104 17703790374619141735
23198884 109 17917714586602420028
23379529 103 15407477997331247693
23557571 272 16558757797622647328
23559900 14 17202751709144170920
2838139 119 17968649424743085773
300161 21 18408602578821507584
3004659 81 14764344925439936084
34797466 226 16415193516438379376
351380 3 10159692495395536116
465052 167 11023820695715023432
474 4 18260829259066453634
4921388 177 17560810964795553230
5104073 3 16950843730377422000
542803 24 18408041819048154138
56616090 284 16845566526819728845
57724786 102 16805331028451687684
5924683 9 15792309218061147513
59755656 520 17530962488276807611
633830 44 17894911832761889066
69474 34 14345802634609218791

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
14.64
1.85
1.69
12.81
1.1
-0.34
-7.99
5.76
-1.62
0.49
-1.08
-0.09
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.962

> <PUBCHEM_SHAPE_VOLUME>
234.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$