69964002
  -OEChem-04252412433D

 37 40  0     1  0  0  0  0  0999 V2000
    3.2107   -0.3737   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    2.3028    0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -2.3282   -1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.1863   -0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -1.2121    0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    2.2409   -0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    1.8776   -0.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -1.5880    0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    0.6712   -0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9864    1.0886    1.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9307   -0.0446    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.5295    0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8164   -1.9755    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    0.9326   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -1.0945    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.0473   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    0.5631   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -0.2516    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684    2.6239   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134    0.0790   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -2.1152    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511   -1.1001    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    1.4869   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    1.2564    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    0.2566    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -0.8328    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    0.1172   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073   -2.6456    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -2.1223    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -1.8969    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    2.9922    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696   -3.2569   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    3.6714   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1173    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    1.0586   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790   -3.1623    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -1.1993    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69964002

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
17
33
31
9
32
24
4
18
46
15
5
39
23
12
11
16
10
8
19
41
36
20
30
40
14
3
21
22
45
43
35
13
25
38
29
2
37
7
26
42
27
6
44
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
12 0.28
13 0.28
14 0.11
15 0.04
16 0.23
17 0.36
18 -0.2
19 0.47
2 -0.68
20 -0.15
21 -0.3
22 -0.15
3 -0.68
30 0.15
31 0.4
32 0.4
33 0.15
34 0.27
35 0.15
36 0.15
37 0.15
4 0.05
5 -0.57
6 -0.57
7 -0.62
8 0.03
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 8 cation
1 8 donor
3 4 5 15 cation
3 4 6 14 cation
3 6 7 19 cation
5 1 9 10 11 12 rings
5 4 5 14 15 16 rings
5 8 18 20 21 22 rings
6 6 7 14 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
042B90E200000001

> <PUBCHEM_MMFF94_ENERGY>
40.6123

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967538943430796946
11796584 16 16588295146884674539
12032990 46 18408886247861907181
12236239 1 17240480299721368104
12403259 226 18410569548830516704
12403259 415 18411693275309808300
12422481 6 17846782905646770775
12623949 98 18059589021610537078
12916754 54 18412266116440913728
13533116 47 18130788988014738298
13675066 3 18342731931584670997
13862211 1 18334852853336602227
13955234 65 18059850714763889056
14866123 147 16833479307822819602
15196674 1 18408322215851183229
15880784 105 18130509721010219291
17349148 13 17385725785624120219
17804303 29 18337954476822330748
17844677 252 18342462542825539473
1813 80 17603860139373728269
18222031 100 17675924304526632373
19141452 34 18130505335975256007
193927 3 18113626698221499459
19591789 44 18410291393515385770
20028762 73 18199185268932187167
21065201 7 18263073332481691672
21130935 74 18271249426006892179
21267235 1 18333741225843292163
21279426 13 18334849494751116405
21682296 61 17916311549726000486
2297311 6 18336554836626290479
23402539 116 18408879651224787263
23557571 272 18339930307559452773
23559900 14 18408319977967513324
239999 70 18335418006686971666
3004659 81 17821730550128839175
312423 11 18408896130666447588
3286 77 18130791148536463680
335352 9 18334858304077044373
3472631 163 11095871688303698330
34797466 226 12757154558607828083
350125 39 18412266121115455104
4340502 62 15339124554487128783
465052 167 18272094894165424310
5104073 3 18270674277892098376
5374978 207 18335696186943952192
59755656 215 18262797350726253495
7495541 125 18342740706830480756
9709674 26 18409166640754935082

> <PUBCHEM_SHAPE_MULTIPOLES>
410.24
12.16
2.5
0.92
1.62
0.56
-0.08
-7.4
-0.81
-0.3
0.31
-1
-0.01
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.066

> <PUBCHEM_SHAPE_VOLUME>
218.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$