69965528
  -OEChem-04252421253D

 36 37  0     1  0  0  0  0  0999 V2000
   -0.1252    2.5410   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    0.7602    0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    3.3530    0.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -0.8500   -1.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    1.9320    0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9588    1.1010   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    1.8039    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -0.3792   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.3417    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.1668    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.0172   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -0.7461    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.4829   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.6050   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -1.1583    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -2.5251    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.1751   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -0.9246   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -3.0467   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    1.6092    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    1.2707    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    1.4289   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    0.2214    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    3.8777    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    3.4822    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -0.7496    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    1.8695   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -1.2819    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    1.1380   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -2.0086    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -3.1758    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276   -1.3630    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290   -0.0801   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205   -1.6707   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -2.5316   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -4.1021   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  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
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69965528

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
14
32
21
29
2
39
33
38
11
17
16
36
19
8
34
3
15
25
5
37
24
10
40
23
6
13
27
9
28
20
7
12
22
31
18
35
4
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.14
19 -0.15
2 -0.55
23 0.37
24 0.36
25 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.99
30 0.15
31 0.15
35 0.15
36 0.15
4 -0.62
5 0.33
6 0.14
7 0.57
8 0.17
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 4 8 10 16 17 19 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
13

> <PUBCHEM_CONFORMER_ID>
042B96D800000001

> <PUBCHEM_MMFF94_ENERGY>
48.4531

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18413106147593095515
10616163 171 18410576163011639266
11370993 144 17275110518002763394
12553582 1 18266737068202356259
12633257 1 16558478594166859538
12714826 92 18131077043007816864
12757275 245 18411419492703472560
14081887 123 18198605804501679304
14251751 93 18409452449301049186
15375462 189 18190183584003126771
15415430 112 18408603643424731826
16752209 62 18269257007314035065
20291156 8 18264771128347324447
20645476 183 18188766141932425125
20681677 155 18269274569461994320
21634736 98 18261394502848538532
21731516 1 18196366150850108391
221490 88 18338519746205765504
23557571 272 18130507449294220824
23559900 14 18342167882853247984
23598288 3 18412548733994840085
23728640 28 18341331111248550931
465052 167 18194414513954500099
5364581 5 18057298752639808816
574716 61 17677637365782247846
58051976 100 18336549317878281524
90525 40 18265893566663390337
9709674 26 18272654493991405870

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
8.07
3.3
1.05
9.61
0.64
-0.04
-3.3
-0.04
-3.85
-0.01
-0.05
-0.23
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.333

> <PUBCHEM_SHAPE_VOLUME>
206.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$