91701
  -OEChem-10101914413D

 35 36  0     1  0  0  0  0  0999 V2000
   -6.3598   -0.8543    0.2117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293   -1.9514   -1.2789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792   -2.4161    0.8307 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.2792   -0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    2.2556    0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206   -2.4334    1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798   -0.1925    1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    0.1017   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -1.0919   -0.3713 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9085    0.7673   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    1.7687    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.2842   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.7511    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    1.7849   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.2518    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -1.8045   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    1.3731    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -0.3817    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.9444    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    1.8496    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820   -1.1613    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.7492   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213   -1.3754   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -1.5719    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    1.2989   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    0.3608    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    2.1866   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    1.2386    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.3659   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -1.7043   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -2.8694   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    1.2887    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    2.8875    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -1.7699   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -2.4709    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7 21  2  0  0  0  0
  8 17  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91701

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
17 0.39
18 -0.14
19 -0.15
2 -0.34
20 -0.15
21 0.66
22 0.16
23 1.16
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.34
32 0.15
33 0.15
34 0.15
35 0.5
4 -0.36
5 -0.17
6 -0.65
7 -0.57
8 -0.62
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 21 anion
6 10 11 12 13 14 15 rings
6 8 17 18 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001663500000001

> <PUBCHEM_MMFF94_ENERGY>
63.5516

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11095887090583624023
10378564 45 11819271136436779936
10498660 4 11097852999323871181
10670039 82 11819263435065020438
10753850 27 18187081758553208449
11796584 16 18268429040624962224
11809386 21 18260827055974791841
12236239 1 18187087256291208421
12390115 104 7781515949501753949
12596602 18 16415482644677838482
12633257 1 16271923860935125549
12892183 10 16988565637494811776
13533116 47 18337955700344905400
13885169 86 11311477148171990314
13955234 65 17982735469474219305
1420 369 18412831274202385686
14211702 104 18409173228828884171
14216079 64 18413108381857135399
14251751 18 18342455937049527226
14251752 14 18114460081302715269
14347332 77 18408886235351668781
14848178 5 18409165481087306990
15163728 17 7997689843642893168
15183329 4 17821731624013022790
15188451 53 18342450435217468013
17857418 61 18411418414482298791
1813 80 18187089421260428052
19377110 9 12967120649428372557
193927 3 18336838549259726739
19784866 240 18187365437032894573
20028762 73 18413108347096990398
20374829 77 18409448059533093433
20403669 9 18413394236814258350
21033648 29 15338850733321805713
21315763 87 17489586779244615414
21637258 2 18334005090900058316
23559900 14 18338508755390359985
270888 7 9655580707811576011
2838139 119 10665234790936473518
29717793 49 18187365454286760101
3004659 81 18335430062575788636
312425 54 17773604827555072202
316301 35 18341609381752436450
34797466 226 13623831422115670222
463206 1 18341050834547201367
5104073 3 18130795585401386825
559249 180 18408884002232360241
5718773 13 18200868595711915207
59682541 35 18271513279053716186
59682541 52 15140946353698053210
6438161 24 18335977658142757379
76465 3 18335138670356359596
7970288 3 18333448746353657146
960060 61 16660368082271340292

> <PUBCHEM_SHAPE_MULTIPOLES>
423.05
15.18
2.51
1.23
0.3
0.58
0.24
12.66
-1.76
-0.81
0.05
1.39
0.13
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.146

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$