69423574
  -OEChem-04262420583D

 31 31  0     0  0  0  0  0  0999 V2000
   -2.8925   -0.2873   -0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750   -0.4429   -0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    1.5579    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -1.5522   -0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    0.6773   -0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.2469    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -0.1120   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174    0.8682   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.9720    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.2862   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.1515    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    1.1069   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.4333    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    0.4439    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -0.7629    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603   -0.4481   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482   -0.8916   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    1.5843    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    1.3403   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -1.7942    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510    2.2393   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -2.1019    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    1.9313   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.3230    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673   -0.0767    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856   -1.2191    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -1.4823   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595   -1.5631   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6312   -0.0458    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8551   -1.4433    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377   -1.3365   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69423574

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
2
24
60
4
15
54
62
61
38
11
31
33
17
3
52
55
36
63
41
5
42
26
9
25
44
45
50
67
27
19
69
56
39
7
23
58
49
10
57
12
66
43
22
48
65
32
29
47
35
21
30
51
68
37
59
34
28
16
13
20
6
14
64
8
53
46
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.42
14 0.28
15 0.12
16 0.66
17 0.28
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.57
31 0.5
4 -0.65
5 -0.57
6 0.09
7 0.08
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042351D600000001

> <PUBCHEM_MMFF94_ENERGY>
47.6159

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.931

> <PUBCHEM_SHAPE_FINGERPRINT>
117890 112 8142084268943430951
12011746 2 17894347783285816131
12166972 35 18342178894943900601
12236239 1 18202847647526360801
12592029 89 17489873704613647694
12616971 3 14620786128913321649
12714333 28 12685092587981991725
13533116 47 12895084981261853148
13862211 1 18333446521539069947
1420 363 18335422383300928563
14251764 18 18413106165384543728
14350574 20 18411136922536553276
14911166 2 18259423026527753458
17834072 33 18272930539997247445
17834072 8 18334013899688123791
18222031 100 17458621233461139301
200 152 17703788102649454384
20645477 70 18341333289008362886
21150785 3 17822014237076880967
21267235 1 18408327700988436003
23035841 295 18273495680906508375
23402539 116 16630803292843300905
23536379 177 17489871527075472331
23559900 14 18271237343345497016
300161 21 11314026885687497921
3004659 81 18261676983407045006
347723 3 14117801314867154151
3545911 37 18334294280123465755
42788 4 18410012126193641005
4340502 62 15339121238387260893
4463277 17 18333732403505712525
465052 167 18131354098669148878
4990 188 18271810098756500302
5374978 207 10592044644356256950
59755656 215 18260547805802202875
7495541 125 16200143365882430603

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
14.58
1.35
0.72
9.66
0.06
-0.03
-3.9
1.96
-0.61
-0.02
-0.09
0.02
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.295

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$