69703786
  -OEChem-04252405033D

 57 59  0     1  0  0  0  0  0999 V2000
    4.2843    1.1729   -0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    2.4563   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.8352    2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    0.4267    0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -4.8614   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -0.0085    0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789    3.0747   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    0.7045    0.7186 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8830    1.2875    0.5589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3631   -0.7890    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    1.5375   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    1.2446    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.2403   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.7063    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    0.6271    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -2.6088   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -3.0747    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    1.4879   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    0.7267    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -3.5260   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    1.2130   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    0.4520    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    0.6950    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375    2.1399   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054    0.6991   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    1.8935   -2.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290    0.3707   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -5.2534   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8249   -0.9120   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1565    1.3484    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1484   -1.2169   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4798    1.0435    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9757   -0.2391    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    0.8580    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    2.3472    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -0.5479   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -1.3701    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -2.8904   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -3.7845    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    1.8852   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094    0.5396    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    1.4231   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    0.0518    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182    0.4118    3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013    0.0876   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    1.7609   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    1.9281   -3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    2.6730   -3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    0.9246   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -6.3479   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -4.9353   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -4.9101   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1897   -1.6832   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7817    2.3507    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5344   -2.2157   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1240    1.8045    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0060   -0.4766    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69703786

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
64
46
28
66
31
50
79
58
40
61
12
30
70
78
9
15
34
33
17
77
29
74
41
80
35
24
72
21
49
2
23
13
22
18
83
4
71
63
16
53
19
54
44
43
42
7
73
69
37
68
81
62
51
59
39
82
25
3
57
6
65
56
26
47
11
48
14
45
5
8
75
55
32
27
36
67
60
76
20
10
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.43
10 -0.14
11 0.42
12 0.09
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 0.08
24 0.66
25 0.42
26 0.06
27 -0.14
28 0.28
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.5
5 -0.36
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.57
7 -0.57
8 0.2
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 3 6 15 anion
6 10 13 14 16 17 20 rings
6 12 18 19 21 22 23 rings
6 27 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0427986A00000001

> <PUBCHEM_MMFF94_ENERGY>
102.9567

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.81

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194403291088852605
10258939 38 18040985207854658169
10319688 140 18339367348731864382
10906281 52 17822306702922907209
11135926 11 18341315752445676351
11181472 205 18268436746641011777
11421498 54 18060420179655554664
11719270 70 18411697703252110154
13150687 139 18189351185920356212
13533116 47 18272650100571898507
1361 2 18410293584555439883
1361 4 18411138040093850019
13692114 37 18269263724290101642
13835254 42 18336829672228146549
14114211 68 18340781398384485782
14118638 360 18272934882863831241
14675020 138 18129928062178893298
14863182 85 18411412887513295798
15119646 104 18334855013620398865
15183329 4 18341896291023416625
15484559 13 18260555541359543214
1577012 14 18202287962597819977
15840311 113 13118003331367214780
17492 89 18126281931192096699
18365409 1 18124318469496486702
1979834 28 18339913844833613208
20771845 140 18272922809425763250
20771845 171 18113627776743698246
21285901 2 17895189965990085189
21344244 246 18269001887001205422
22149856 69 18411984620664821041
22224240 67 18271516581161152760
22956985 138 18049434847804307410
24771750 20 17534921967805242957
249057 3 11314312732920161705
255183 451 18054233133279405038
3178227 256 18340194263723636128
4073 2 18187652431760038307
4112364 45 14346371163276738942
4340502 62 18201993343823249297
46194498 28 18188487965168799231
57359948 33 18040715819253068269
6081469 158 14201388366781033328
6441014 3 17044859318746996431
70251023 43 18123475977407346570
9831232 110 18194119612756807751

> <PUBCHEM_SHAPE_MULTIPOLES>
638.04
20.92
4.35
1.69
54.21
7.86
-0.03
-6.6
-0.36
-7.87
-2.11
-3.18
-0.19
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1368.291

> <PUBCHEM_SHAPE_VOLUME>
349.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$