25315
  -OEChem-04272400573D

 40 41  0     1  0  0  0  0  0999 V2000
    0.6752    1.3006    0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    1.5916    0.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    0.3189    0.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0739   -1.0628    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.7477    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -2.0538    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.8925    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -1.2694   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    0.3456    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    1.5514   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    1.9620   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -3.3096    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.8250    2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -2.5253   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -3.5453   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166    0.7468    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.9527   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    1.5503   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556    2.6313   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    0.3532    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.7720    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.0409   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -0.4873   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    2.1072   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    2.9152    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.2815    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    1.8761   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -4.1156    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -2.7365    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.0606    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -1.5490    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -2.7079   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -4.5227   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8263    0.4332    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    2.5774   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    1.8624   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    0.7169   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    2.7959   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831    2.3301   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    3.5760    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 10 27  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25315

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.15
11 0.27
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.9
23 0.15
26 0.15
27 0.15
28 0.15
3 0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.36
4 -0.14
5 -0.14
6 -0.14
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 4 6 8 12 14 15 rings
6 5 9 10 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000062E300000001

> <PUBCHEM_MMFF94_ENERGY>
52.7234

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18041856107416513090
10922049 32 18409454703979304184
11578080 2 16228852477176106918
12592029 89 18337954493696141162
12707595 3 17832430796007270683
12788726 201 17907844451567755410
13004483 165 17261870465337641550
13257819 101 17313926572682210093
133893 2 18123203307013177976
13681431 1 17838331882928212896
14251751 93 18339920523307324012
14817 1 16334348693826933666
15502722 9 18268149768940022829
15906896 17 18047473606200106594
16945 1 18196657297855805811
17539 30 17695338566338508110
1813 80 17054718711962289871
20361792 2 17551513241568987063
204376 136 18411982481074644944
20600515 1 16526928864254218278
20645477 70 18194673779702211397
21524375 3 18337391650864019208
21756936 100 17968935443963980872
22224240 67 18269284611433071313
22713019 5 17694759110657203646
23419403 2 17621092742092491122
23557571 272 17024041363122487069
23558518 356 17685767330868097376
23559900 14 17902223421576889043
23598288 3 17683542984374136988
23728640 28 18196656422310140530
298252 57 18342174505233479840
3729539 64 18125465046098585286
3759504 43 18336266863675401008
53917941 68 18196634410423764124
559249 180 18339077194643801032
6138700 20 18194690263897742510
633830 44 17916885529160595332
6669772 16 18343027683776713070
7364860 26 18267585697899754449
81228 2 17546992483067286201
81539 233 18335981982515259669
9841814 1 17757269284738431025

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
6.87
4.11
1.54
1.81
2.89
-0.18
-9.95
0.12
3.86
1.05
-0.22
1.16
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.469

> <PUBCHEM_SHAPE_VOLUME>
215.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$