6992309
  -OEChem-12272223553D

 42 42  0     1  0  0  0  0  0999 V2000
    0.6614    0.8988    1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -3.1004   -1.2234 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8285   -3.2050    1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    3.0925   -0.5165 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5947   -0.2879   -0.5099 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    1.9770    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    1.7903   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0753    0.7312    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    0.7739    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -1.3865   -0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4040   -0.3440    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    0.1604   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.4744   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -0.4406   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -2.6941   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.7325    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.7936   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    0.2264    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    1.7525   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    1.4688    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    2.7693   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    2.3489    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    1.4974   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    1.0299    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    3.4746    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    3.7961   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    2.9932   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -1.2060    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.9744    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -1.0353    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.0659    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -0.2432   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    0.9302   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -0.6541   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -0.3228   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -1.3895   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -2.4713   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -1.6960    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.0259   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    0.0060    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    2.7201   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    2.2156    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6992309

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.19
13 0.14
14 -0.14
15 0.91
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
20 -0.15
25 0.45
26 0.45
27 0.45
3 -0.9
35 0.37
38 0.15
39 0.15
4 -0.85
40 0.15
41 0.15
42 0.15
5 -0.73
7 0.56
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 15 anion
3 8 11 12 hydrophobe
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006AB1B500000001

> <PUBCHEM_MMFF94_ENERGY>
45.456

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18337958865830391089
11578080 2 16662885822022914175
12422481 6 17978198623074190346
12592029 89 18335424551552661570
12633257 1 17822280263319946515
12644460 14 18265056842778562043
12788726 201 17617645996762692354
13140716 1 18338510945280037145
13464514 151 18341056198665363927
13544592 145 18201445787776383140
13544653 18 7925918083999536653
13675066 3 18130227163406058352
14178342 30 17761474182576102808
14251751 93 18340763848910723943
14251757 17 17987819439578844590
14790565 3 18335710463769269604
15309172 13 18335131042225098261
1601671 61 18409167688805978992
18186145 218 18343582975376008188
19784866 9 18341614780774169601
21524375 3 18270116949956070663
21731228 192 18337392767797842811
23419403 2 13848509970494989807
23558518 356 18050561047672642838
25 1 18341896285625857390
2637199 183 18334018319552291370
350125 39 18268711795617958599
474 4 18411699889627762643
59755656 215 18341898506593727415
6138700 20 18340213969223604454
633830 44 18273493485524151252
6992083 37 17971459939176254252
7226269 152 18060413634426010856
7364860 26 18269839718317306295
81228 2 17403158795896297643
9862522 239 18264182790847595429

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
8.25
3.19
1.17
1.61
1.65
0.1
-4.02
0.94
-1.06
-0.38
-0.11
0.17
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.482

> <PUBCHEM_SHAPE_VOLUME>
223.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$