60370590
  -OEChem-04252406223D

 36 38  0     1  0  0  0  0  0999 V2000
    1.7665    2.4083   -0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    1.7481    0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -0.5165   -0.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -2.8402    0.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.8764    0.8802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4009    1.6900    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    2.5790   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    2.9044   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.4902    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    1.6107   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.4071    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -0.6725   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -1.5963    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -0.0019    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -1.9374   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -1.5085    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -1.2139    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -0.4678   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -2.9787   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    0.7480    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    2.3293    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    1.0816    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    3.4750   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    2.0193   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    3.0880   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    3.7746    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    0.1510   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -1.5169    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    0.5177    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -2.1029   -2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.3376   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -1.8048    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -0.2445   -2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    0.3106   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.4365   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -3.9845   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60370590

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
79
33
61
14
81
62
18
31
58
74
65
39
47
55
30
20
22
78
70
44
17
10
19
40
15
59
4
43
35
69
56
1
36
23
80
3
82
66
16
37
6
60
45
73
67
51
5
71
13
9
49
68
72
28
57
26
50
64
42
77
21
48
38
75
54
29
27
63
52
25
11
41
76
32
12
24
46
8
34
7
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.71
11 -0.24
12 -0.15
13 0.16
14 -0.15
15 -0.15
16 -0.3
17 -0.15
18 0.26
19 0.16
2 -0.66
27 0.15
28 0.15
29 0.15
3 0.05
30 0.15
31 0.15
32 0.15
36 0.15
4 -0.62
5 0.44
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 cation
1 4 acceptor
5 2 5 6 7 8 rings
5 3 11 14 16 17 rings
6 4 9 12 13 15 19 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>
03992E9E00000002

> <PUBCHEM_MMFF94_ENERGY>
45.6139

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18337108956100453856
12553582 1 18050850219214871699
12592029 89 17905885882230278449
12633257 1 17837170872244020818
13538477 17 18113911411556019952
15309172 13 18051982419838880625
15375462 175 17907034888644318512
15852999 172 17558815213862585932
15881359 60 18059853939767389199
16752209 62 18337668620873418035
16945 1 18189908517128294881
18981168 100 13623520243050286220
20645476 183 17751946638878838604
20645477 70 16901301058889956935
20691752 17 15804990598788016689
21731516 1 18339928245806637546
2255824 54 16899612208986773471
23419403 2 16899540499796379808
23559900 14 18056760919887462766
23728640 28 18194105327173374466
257057 1 18124006160801825203
3060560 45 17978211773931863861
34934 24 18051989296355620145
465052 167 17898036571856810585
5845 1 12758592754102447907
81228 2 18341880918554495907
8272917 22 17114676662063730283
90525 40 17900832543467540672

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
4.26
3.59
1.59
2.18
1.13
0.19
-0.4
-0.43
-2.79
0.73
0.64
0.42
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.995

> <PUBCHEM_SHAPE_VOLUME>
203.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$