60167890
  -OEChem-04252403243D

 46 48  0     0  0  0  0  0  0999 V2000
    0.0214    1.0156    0.6129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    1.7722    0.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    2.2113   -0.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -1.6685   -0.7877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -1.1848   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -0.8875   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.2626    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -2.4850   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -1.2353   -2.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -1.7914    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    1.2173    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.5089    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    1.9223    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -1.5453    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -0.3950    1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    2.9859   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    0.7086    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    3.0813   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -0.5459    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    3.9820   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -1.7126    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -0.5757   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -2.8573    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -2.7838   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.4002   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -3.3705   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -2.4848   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -2.5922   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -2.0619   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -1.3672   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -0.3036   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -2.6952   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    1.4005    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -2.2491    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -0.2034    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.5444    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    0.9816    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.5846    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    3.8796   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    3.4877   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    4.6922   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713    4.5616   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -1.7427    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    0.3009   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -3.7780    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -3.6488   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  2  0  0  0  0
  3 18  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167890

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.62
10 -0.15
11 0.62
12 -0.15
13 0.41
14 -0.15
15 -0.15
16 -0.14
17 0.51
18 0.16
19 -0.14
2 -0.87
20 0.14
21 -0.15
22 0.16
23 -0.15
24 0.16
3 -0.62
32 0.15
33 0.15
34 0.15
35 0.15
38 0.4
39 0.15
4 -0.62
43 0.15
44 0.15
45 0.15
46 0.15
5 0.14
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 4 acceptor
3 1 2 13 cation
3 1 3 11 cation
3 5 8 9 hydrophobe
6 1 3 11 13 16 18 rings
6 4 19 21 22 23 24 rings
6 6 7 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039616D200000008

> <PUBCHEM_MMFF94_ENERGY>
80.3718

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 15603133385849588760
11578080 2 16515952744358547637
11582403 64 14116388313586713697
12035758 1 18049177570630839601
12054548 360 18267303141034364466
12160290 23 17760623907426214528
12403259 327 16558750160817276147
12422481 6 18269850739941938001
12553582 1 18408878547196594074
12633257 1 17203323360807263590
12714826 92 18195246616195367088
13533116 47 18197223761978822547
14251757 17 17689380093757703015
14840074 17 18119514686537492840
17138139 8 16543814656779886255
17818456 19 18130240259305092281
1813 80 18334582342968026920
20291156 8 18411141299039760202
20645477 70 17971178477411375801
2255824 54 18119536680563777496
23419403 2 16764252990491291965
23598291 2 18198912585467674597
238 59 17036085696301539239
266924 78 17612583841086042333
35225 105 13026895418514600572
5283178 26 17416690142023240366
6287921 2 18270121365108448770
7097593 13 18200878490735764057
81228 2 17974538374028861841

> <PUBCHEM_SHAPE_MULTIPOLES>
473.98
7.29
4.26
1.88
0.02
2.74
0.57
-5.21
-2.16
-3.11
1.71
1.49
-0.48
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1021.07

> <PUBCHEM_SHAPE_VOLUME>
258.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$