6845303
  -OEChem-04192413123D

 32 33  0     0  0  0  0  0  0999 V2000
    3.4021    2.2641    1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -2.2711    1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221   -0.7016   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8791    0.8444   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.2754   -0.6599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    0.1169   -0.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    0.2122   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.2561   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    1.1141    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -1.1047    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.4769   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -0.5805   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -1.0172   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    0.9881   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    0.8247    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547   -0.7536    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -1.3320   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    1.3640   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270   -0.4264   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    0.5130   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    1.3845    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -1.4837    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -1.7144   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    1.6493   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -1.1385   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    0.9767   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.4809    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -1.3737    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -2.2452   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    2.2884   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    2.7663    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -2.6749    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  3  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  3  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6845303

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 0.08
11 -0.05
12 -0.05
13 -0.15
14 -0.15
15 -0.14
16 -0.14
17 -0.14
18 -0.14
19 0.54
2 -0.53
20 0.54
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.57
5 -0.5
6 -0.5
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
78

> <PUBCHEM_CONFORMER_ID>
0068737700000001

> <PUBCHEM_MMFF94_ENERGY>
56.1246

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.238

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341321280654070664
10673678 19 18191037901250971876
10968037 39 11312052146019710397
11045977 3 18410574019537576465
11089746 13 17917988386530432437
11315181 36 18272374178766426833
11545043 162 18334577970580374546
12616971 3 17561357413595425924
13167372 99 17560807584851529017
13533116 47 18270398287441242690
13675066 3 18410575123323079054
14341114 176 18408889559118454416
14933364 13 18408605868186454420
15183329 4 18410856525295895536
15348495 7 18338236080072950210
15537594 2 16298381366321491843
15788980 27 18272368689307534142
17844677 252 18261117386900091364
19433438 28 18408321098779871645
19489759 90 18260829293942734133
20645477 70 17917714561207253974
21033648 29 18200296784523478873
220451 1 16515401871979476962
23035841 295 17458061556114314594
23402539 116 18411976979838327903
23559900 14 18408602582409814057
239999 70 18409169913978937446
26918003 58 18341897397969542059
300161 21 16988838393350178246
351380 3 15646769002701728731
3545911 37 18333731299719917589
4073 2 18187087295072378706
4214541 1 18333450949940294469
4325135 7 9727627310959310064
542803 24 15936410039408080791
5924683 9 18269834392980326679
59755656 215 18334013852501772190
9995097 60 18413108359469552598

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
18.39
1.61
0.9
0.28
0.02
0.06
0.31
1.05
-0.09
0.38
-0.02
0
1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.832

> <PUBCHEM_SHAPE_VOLUME>
208.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$