69644470
  -OEChem-04252409013D

 37 38  0     0  0  0  0  0  0999 V2000
    0.3197   -1.1350    0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    0.5257   -0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    3.6998    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    3.6636   -0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -1.3142    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -0.2658   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -1.9336   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -1.1891   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -0.4794   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -2.5763    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -1.7416   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -2.7900    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    1.0547   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -0.3448   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -1.3414    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    0.3473   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -0.6493    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.1953   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    1.8135    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    1.3195    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    3.1411    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -2.1751   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -2.8817    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -3.4013    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -1.9162   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -3.7721    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    1.4270   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -0.2156   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -1.9946    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    1.0056   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -0.7673    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    0.7346   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    1.4735    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    2.1063   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    1.7891    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252    0.7080    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    4.5876    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69644470

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
33
50
32
57
4
40
38
27
42
46
35
29
37
10
15
34
30
16
14
7
44
20
55
45
28
36
9
49
47
24
26
3
19
54
8
13
31
11
18
6
52
21
43
56
25
17
51
48
23
41
2
12
22
53
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.36
20 0.28
21 0.71
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
37 0.5
4 -0.57
5 0.08
6 0.03
7 0.42
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 21 anion
6 5 6 9 10 11 12 rings
6 8 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0426B0B600000001

> <PUBCHEM_MMFF94_ENERGY>
76.5941

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411144636493093182
1100329 8 18412268333182297233
11112241 14 16770681134598822480
12166972 35 17822577204711409542
12403814 3 17385723569732245191
12553582 1 18339938051121652016
12788726 201 18268998591822077664
13402501 40 18199740522583327880
14790565 3 18123473778690526817
14955137 171 18196680478480052939
15006816 218 17763459921470570680
17818456 19 18192419780575646682
20510252 161 18195242217790289576
20642791 105 17684911527946930552
20715895 44 17753316583323303253
20905425 154 17691138448963116414
22182313 1 17755281707471982951
23402539 116 18341041961049575670
23419403 2 17974541874500308140
23557571 272 18201438009321538920
23558518 356 17619913859758897443
23559900 14 18194390328824000181
350125 39 18335425699379508911
3680242 22 18334578988614237312
4340502 62 16371299809888011475
5104073 3 18113335323498516722
532947 4 17983004845738728544
81228 2 18198921209461363656

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
8.87
3.79
1.05
4.92
3.5
-0.04
-2.21
-1.25
-2.05
0.97
0.65
0.32
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.116

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$