60193461
  -OEChem-04252404323D

 49 52  0     1  0  0  0  0  0999 V2000
    4.0605   -0.5317   -1.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -2.1346   -2.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672   -0.0159   -1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -0.4300   -0.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -2.5158    2.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -0.5839   -1.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3150   -0.1266    0.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5903   -0.2858    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -0.3257    0.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9341    1.0883    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    0.2890    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -0.4302   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.2658    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -2.0178   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.5402    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.4252    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    2.3801   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    2.6990    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    0.2820    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    3.6542   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    3.8135    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.4004   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -0.1338    1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -1.4989   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -1.2323    2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -1.9149    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744   -0.7786   -2.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    0.1191   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -0.9127    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499   -1.0811    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    0.5545    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    1.2164    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.9440    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033    0.6264   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873   -0.1194    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -2.7268   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -2.3112   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    2.2827   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -3.0617   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    2.8424    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    4.5220   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    4.8054    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    0.3855    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -2.0796   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -1.5566    3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921   -2.7703    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.3345   -3.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -0.7093   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -1.8148   -2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193461

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.2
11 -0.2
12 0.63
13 -0.11
14 0.28
15 0.38
17 -0.15
18 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.36
30 0.1
32 0.1
33 0.1
34 0.1
35 0.1
38 0.15
39 0.4
4 -0.51
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.56
6 0.22
7 0.11
8 -0.1
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
4 4 6 7 9 rings
6 13 16 17 18 20 21 rings
6 19 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
03967AB500000001

> <PUBCHEM_MMFF94_ENERGY>
87.2377

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18339926992124898461
11578080 2 16735221592639767204
12403814 3 18202562882446465140
12553582 1 18267326337941740015
12788726 201 18195796385216579201
13224815 77 18341894048200908768
13583140 156 18041548192298985108
13782708 43 17988089898835074190
13911987 19 18041855033141562630
14081887 123 18262521390397789536
14787075 74 18042695077379119256
14840074 17 18200880698238502636
17349148 13 17023194812014303314
17980427 23 18187656786282344484
1813 80 18200330899522304117
18927931 339 18337118877897082606
21304303 282 17607503762179368269
23402539 116 18410293605676263696
23419403 2 17969780980836858005
23557571 272 18194424215536048436
23559900 14 17550385138064366302
34934 24 18264209119361344105
392239 28 18260834834266222808
469060 322 18129929161426822127
57527295 17 18043502033436807623
6287921 2 17702687517359242236
6669772 16 17614853237286456124
7097593 13 17322099032216015690
81228 2 18196649589028157281
9925002 15 17914610811569886524

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
9.2
3.31
2.16
8.94
3.52
-0.51
-2.79
0.78
-1.75
0.22
-1.37
-1.77
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.966

> <PUBCHEM_SHAPE_VOLUME>
289

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$