24993923
  -OEChem-04162411543D

 32 32  0     1  0  0  0  0  0999 V2000
    0.9747    2.6541   -0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.7048   -2.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -0.9535    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -0.7026    0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    0.5528   -0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0923    1.4543    0.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2773    0.8099    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    1.2106   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -1.7537   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.3422   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    0.6846    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -3.0589    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -0.2508   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    0.0917    1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -0.3761    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    0.3625   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.7565    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -0.5730    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    1.4085    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    0.6048   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    2.1722   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -1.9281   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -1.4955   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    0.4460   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    1.0443    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    3.1665   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -2.9522    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -3.3932    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -3.8440   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    0.0003    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -0.5354   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   -0.9536    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24993923

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
13 0.08
14 -0.15
15 0.08
18 0.36
2 -0.53
24 0.15
25 0.15
26 0.4
3 -0.53
30 0.15
31 0.45
32 0.45
4 -0.9
5 0.27
6 0.42
7 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 7 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
017D608300000001

> <PUBCHEM_MMFF94_ENERGY>
27.1086

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15051735326052572689
11137873 295 18188209771557794731
11578080 2 17844217706227502064
12202030 40 17677069999959042762
12553582 1 18193846933751858090
12824470 246 17773014553352283095
12932764 1 17917991697887232561
13083527 12 13682869785274689285
15207287 21 17750229365215284000
15279307 12 18129104604925853830
15375462 189 18060418053335174778
16945 1 18339070617993933492
18186145 218 17168136789446827549
20201158 50 17968099762995978072
20361792 2 18339361859989805022
204376 136 18192714677567581056
20645477 70 18261386745747582095
21731516 1 18195535783606561502
22445834 79 18131075943253615424
2255824 54 18196376033654564276
22802520 49 17749943367232004012
23402539 116 16009574910569984268
23419403 2 14428740991162428200
23526113 38 17969480680664840125
23557571 272 16805040726773851468
23598291 2 18056502589481292408
23598294 1 16987738829955993833
23728640 28 16532844198204797538
5262128 65 15792886345960608102
77492 1 17917436453131338480
81228 2 17972306318612424244
84936 31 17680453304638408741

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
6.06
2.33
1.32
0.01
0.76
0.13
2.98
0.15
2.97
-0.04
-1.19
0.1
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.536

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$