70645952
  -OEChem-04252422313D

 41 42  0     0  0  0  0  0  0999 V2000
    3.8890   -0.8300   -1.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    1.0842    1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    0.9126    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629   -1.8675    1.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -1.3003   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.9838   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    0.2691   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -0.4303   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -2.0119    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.2721   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -1.8538    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931    1.3552   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -1.4665    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629    0.1956   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007    0.1490    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -0.5939    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -0.8645    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.9351   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869    0.3164    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    1.8884   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9637    1.2695    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8539    2.0557   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6083    2.0439    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    0.4609   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -0.7062   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    0.1279   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -2.6937    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    0.4030   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -2.4114    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    2.3352   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8143    1.3728   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -2.3778    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    0.3455   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829    0.8129   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0873   -0.2837    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    2.4949   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8094    1.4002    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6153    2.7966   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943    1.7911    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1875    3.0462    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    2.0231    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70645952

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
12
63
62
50
69
19
53
45
16
59
56
35
13
31
65
46
7
30
38
10
70
39
67
2
68
17
4
32
40
11
9
20
43
23
51
57
27
64
26
28
6
24
37
47
55
34
33
54
48
22
3
29
14
52
71
41
36
42
8
60
61
21
18
5
44
58
49
25
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.23
10 -0.15
11 -0.15
12 0.28
13 -0.18
14 0.66
15 0.09
16 -0.14
17 0.47
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 0.03
6 0.08
7 0.06
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 15 18 19 20 21 22 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0435F8C000000001

> <PUBCHEM_MMFF94_ENERGY>
70.1062

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17458351844184692181
10554248 39 17060065804923014670
10883706 89 16227153817900597840
11408170 108 11891335344967729881
12403259 118 17895204349851506959
12760667 363 9439395823255171823
12778500 126 18113889452300885248
12838862 33 17895184477760573821
13422730 43 18040997380408809515
13668630 136 8646768889316631013
13673619 4 8214145144537157990
14028597 1 15936403412379817552
14123256 34 8646773304785467976
14251764 18 16225775137445681271
14556957 393 15913060827792758577
14598715 104 18412535522533408960
14729087 3 18412825789307751896
14767858 380 14549022082830736190
14849402 71 16081951367464898148
15183329 4 12823300091317935964
15350500 55 18059287795118468504
16079462 125 18413671313839130526
16994733 274 17988351676753648104
1768 4 18272661168581522305
18335252 114 16917351446775695184
20281389 69 18259990349011128743
20621476 21 9079112267516744665
21033648 29 18409447020567615770
21150785 3 16056878035432466669
21344244 181 11458419125436271216
22864921 267 17895462632790719218
23522609 53 16081955709687552670
25122255 55 9943519726630728477
2838139 119 18412821417041815324
2916195 48 18410295843106597259
300161 21 18334297539914121983
3663271 9 16226337009515272408
44249763 50 18342172301767745911
465052 167 12179841706784523370
5104073 3 17531533071040793595
5283384 27 17846775248268363432
543368 44 18272091570324596913
59682541 52 17560536006085928974
9995097 26 9583515447779049904
999808 66 11169909480944508241

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
22.5
2.18
1.36
8.11
0.13
0.12
19.41
5.45
-0.11
0.49
0.97
0.38
2.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.925

> <PUBCHEM_SHAPE_VOLUME>
249.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$