44233095
  -OEChem-04192417203D

 35 37  0     0  0  0  0  0  0999 V2000
    3.6453   -1.2863    0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    2.8953   -1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -0.7869    0.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -3.3883   -0.8104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -3.3404   -0.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.8726    0.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -0.7636    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -1.4620   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.4355   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    0.4421   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -1.2966    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -2.7132   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -0.6894    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.1149   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -2.7398   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.8010    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.6237    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    0.5819    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.5054   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    1.5250    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    2.8926   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029    2.3720   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    3.5230    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    0.8527   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -2.2326    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -3.2937   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -1.0380    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340    1.0942    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    1.0030   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833    1.0375    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -2.7641   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -4.2811   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    3.4620   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584    2.8564   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418    4.6033    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44233095

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.15
11 -0.15
12 0.41
13 0.4
14 0.09
15 0.16
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.16
21 -0.15
22 0.42
23 0.16
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.4
32 0.4
33 0.15
34 0.06
35 0.15
4 -0.62
5 -0.9
6 -0.62
8 0.31
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
3 4 5 12 cation
6 3 4 8 9 12 15 rings
6 6 16 19 20 21 23 rings
6 7 10 11 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02A2F18700000001

> <PUBCHEM_MMFF94_ENERGY>
84.2789

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18055649540320400185
10608611 8 18263086522510893347
10670039 82 17977112584716902796
10871710 139 17255692313321544420
11370993 70 18339069475617360033
12100795 323 18262227915108679293
12173636 292 17982732179671116894
12422481 6 18192964146600808304
12788726 201 16823911941410320430
12925494 130 18266744576607628097
12978246 48 18265050408622835489
13134695 92 17979914912879459078
13140716 1 18339644559196147794
13402501 40 17973156236594419933
13583140 156 17532068592716150187
138480 1 18124318211861628102
13965767 371 18337095874105181568
14026960 21 18335991960072395955
14466204 15 18190734233333775570
15081414 286 18199476463450724798
151778 21 18339934804153179025
15342168 16 18272101530063534707
15806764 133 18122928455160893391
1601671 61 18338521837823287462
1979834 28 18191329232781422537
19930381 70 18412263943715125561
20567600 299 18126555735056867537
20621476 13 18338507526444098789
20681677 76 18263082133101874111
21475661 188 18188763947204318637
21860390 5 17984138158647822173
22749437 52 18410288125277551097
23558518 356 18194396925741825394
23559900 14 18266460915101471683
238 59 17903033860504765389
3187 122 17676490601040727669
350125 39 18338243755184801955
469060 322 17400372637531646715
474 4 18343022181411975059
49207404 50 18262815071739841235
5048184 11 18196377150150798088
5252454 2 18126856116447850224
5939293 188 18265606581380990378
6287921 2 18337686281673425013
633830 44 17632033986848236337
7808743 9 17762905763690198816
9709674 26 18335984160638464303
9862522 239 18264189473827419628

> <PUBCHEM_SHAPE_MULTIPOLES>
441.67
8.29
4.62
1.13
3.98
0.04
0.06
-5.45
2.28
-2.98
-1.61
0.54
-0.26
1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.822

> <PUBCHEM_SHAPE_VOLUME>
233.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$