9840708
  -OEChem-05102423563D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.0193   -2.4178   -0.9627 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -1.5697    0.3038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -0.8479   -1.7322 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -2.1994    0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    2.2257   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.3170    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    0.1132    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766    0.8956   -2.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047    1.7041    0.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.1021    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -1.1580    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -1.9641   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -1.5548    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    1.0296    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    0.9135    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    0.4376    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -0.5124   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    1.7064    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.1957   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    2.0231    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    1.0722    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    0.9024   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -1.2396   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    1.4213    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -1.9257   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -3.0136   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -1.6376   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -0.9280    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -2.5881    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -1.5076    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    0.3913    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    1.9509    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -1.4903   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    2.4617    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    3.0134    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 22  3  0  0  0  0
  9 24  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 22  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9840708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
8
21
2
7
10
22
4
9
16
3
15
18
12
5
19
6
14
11
13
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.36
11 0.57
14 0.69
15 0.5
16 0.12
17 -0.15
18 -0.15
19 -0.14
2 -0.34
20 -0.15
21 0.07
22 0.36
23 1.16
24 0.48
3 -0.34
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 -0.66
7 -0.24
8 -0.56
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 8 acceptor
1 9 acceptor
3 10 12 13 hydrophobe
5 6 7 10 11 14 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0096284400000001

> <PUBCHEM_MMFF94_ENERGY>
57.3208

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340474617592186075
10616163 171 18271524290432464815
11796584 16 16415487021528477766
12236239 1 18335703827558831264
12390115 104 17487350244330516713
12553582 1 18201148970728409767
12616971 3 18114456769381432370
12788726 201 18413672400444640995
13140716 1 18340475717019392193
13224815 77 18410288103591179050
13631057 29 17678465387821410507
13760787 19 18411138026195474673
13760787 5 17967527943845393586
14790565 3 18055921983329651121
15196674 1 18411697673218903219
15537594 2 18410586075685064185
16752209 62 17988063561662870487
17492 89 18412542102486882403
18186145 218 17967525753549287651
18681886 176 18201716301949243880
19050596 39 18338507556545273755
200 152 18340758313008816913
21033648 144 16806738471844071820
21267235 1 18341619269400147787
21634736 98 18269548515096946468
22393880 68 18342175596192505252
23402655 69 18409446977158889912
23557571 272 17632302288991457893
23559900 14 18060416898358289264
25147074 1 18334008368361051602
2838139 119 16588590928603326268
300161 21 18411410700647286241
3004659 81 18337390427362712258
312423 11 18335421223433152330
335352 9 18269270162693413391
34797466 226 17131547335997846208
34934 24 18410851024007440889
4280585 95 17552937135203457238
474 4 17894641357059084764
4990 188 17988933275518534412
5104073 3 18411412904170900531
57096353 35 18409727382952494628
633830 44 17604152523630258528
67856867 119 18336817654987877496
90127 26 15339116823087040547
9709674 26 18412545418106299747

> <PUBCHEM_SHAPE_MULTIPOLES>
440.42
11.53
2.41
1.28
1.62
0.44
-0.34
-1.54
-3.38
0.49
0.07
-1.39
0.21
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.315

> <PUBCHEM_SHAPE_VOLUME>
243.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$