146153060
  -OEChem-06142410173D

 47 49  0     0  0  0  0  0  0999 V2000
    0.1578    1.9599   -2.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -1.7210   -0.7556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -1.1687   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    1.5892   -0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    0.5888    0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.0176   -0.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    0.0083    1.3251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -0.3584   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    0.7313   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -0.1667    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.9341   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458   -0.4952    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -2.8871   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -1.5733    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.3619    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.6398   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    1.2392   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    1.9445    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -1.2837    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    2.3289    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -2.9517   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -3.3458    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785   -0.3381    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    2.9154    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253   -0.2103    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    0.3408   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    1.0624   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.8627    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   -0.8026    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    2.3680    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    2.7070   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -1.5238   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818    0.1547   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    1.2908    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -3.6346    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -1.9604    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    3.3485    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -2.2847   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -3.9698   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -2.6582   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -3.3361    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -4.3655    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -2.6936    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    2.6461    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    3.9378    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    2.9223    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3764   -0.0969    2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 23  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  3  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153060

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.09
11 0.3
12 0.2
13 0.18
14 -0.18
15 -0.03
16 0.63
17 0.44
18 -0.17
19 0.14
2 -0.21
20 -0.14
23 -0.2
24 0.14
25 -0.18
3 -0.21
34 0.37
36 0.15
37 0.15
4 -0.73
47 0.18
5 0.6
6 -0.58
7 -0.71
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 25 hydrophobe
1 4 donor
1 6 acceptor
1 7 acceptor
3 13 21 22 hydrophobe
5 5 7 14 15 19 rings
6 5 6 15 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E6400000001

> <PUBCHEM_MMFF94_ENERGY>
30.3803

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.724

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18334296444133310202
12035758 1 18268123463109172498
12403259 327 17703791461582989537
12422481 6 18265630801445579105
12596602 18 17632019757932918651
12633257 1 18059851787746057293
12778500 126 17703236122332729467
12788726 201 16702036278850840033
13075007 39 17823152245061235003
13140716 1 18265327485763706522
13402501 40 18334287635461042082
13533116 47 18342466932767061809
13551218 46 18408604756311910811
13583140 156 18058710456085816268
14341114 328 17703788175600900297
14347424 109 18343024368035606145
14617045 38 18409174319834622550
14790565 3 17831012799754776788
14863182 85 18261396706082528252
15142526 21 17342078652883245232
15238133 3 16559033809058124521
15420108 30 17985256620077788318
15475509 84 18059857207906017825
15840311 113 18058463024021246019
1768 124 18337957900307411323
17913733 40 18057582452283016768
1813 80 17458349619613257253
19301679 30 18186809076261094329
1979834 28 18409172138175806971
20397935 70 18411708690369270915
20403669 9 18040435477767869403
20511986 3 17845355782866950165
20739085 24 18335134345472018372
21197605 99 18195526119730360939
21315764 119 14274000101673333907
21792934 111 18261965064449509281
21859007 373 18042676223000724325
22182313 1 18114450172723161685
23559900 14 18337653257781324740
25222932 49 17023735857281217483
3117164 225 17984149167071520801
3178227 256 18412820301325939792
350125 39 18337942498623077664
394071 54 18342178852036126571
5104073 3 18336254661483903377
56633871 153 18334577962819075819
6823239 73 18199186183859915222
86090 222 17968671444871763419
9709674 26 18268414746920794260

> <PUBCHEM_SHAPE_MULTIPOLES>
478.73
14.18
3.49
1.62
28
1.11
-0.24
2.88
9.34
-5.46
-0.4
0.54
-0.39
1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.108

> <PUBCHEM_SHAPE_VOLUME>
273

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
