7697
  -OEChem-05072415483D

 24 24  0     1  0  0  0  0  0999 V2000
   -5.0723    0.6033   -0.3525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -0.6995    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -1.0738    0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    0.4536   -0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -0.1336   -0.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5286    0.3812    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    0.9958   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -0.3956    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    0.8611    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -1.3469   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377    1.1705    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -1.0374   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    0.2214   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.6777   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    1.1386   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.8328    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    1.4975    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    1.7393   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    1.6185    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -2.3282   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.6158    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    2.1531    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -1.7870   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -0.2089   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7697

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
19 0.15
2 -0.36
20 0.15
21 0.4
22 0.15
23 0.15
24 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001E1100000001

> <PUBCHEM_MMFF94_ENERGY>
35.6913

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334855056169411525
13214271 11 17530687623755268739
13760787 19 18408038528523411378
14325111 11 18411136926673252010
14911166 2 18131066043860504085
14943859 89 18187082849833552299
14993402 34 18411980265103407997
15242433 33 18410011035324799342
15669948 3 18272643584389507782
15775835 57 18334014986309451516
18186145 218 18409721893873689300
187816 3 17632577145856017257
200 152 14549020970249544549
20279233 1 16487253279218377142
20645476 183 18335700589275127887
20645477 56 18410012143605696797
20645477 70 18336827485862426246
20871999 31 18270673290113131239
21119208 17 18341896302868965092
23048698 100 18040714736414620978
23402539 116 17988636389861640165
23402655 69 18409729547547680324
23559900 14 17988921210823602696
449060 50 13767925736935219702
474 4 17605279678074285628
58051976 100 18342173405479369335

> <PUBCHEM_SHAPE_MULTIPOLES>
251.8
9.71
1.26
0.77
5.14
0.12
0
-2.02
2.23
-0.4
-0.02
0.18
0
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.963

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$