60193316
  -OEChem-04252413183D

 52 55  0     1  0  0  0  0  0999 V2000
   -3.7125    1.6981    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    2.7800    2.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    1.3613    0.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    0.7201    0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -2.6607   -0.6233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.2497   -0.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7844    1.3862    0.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3328   -0.1656   -0.9213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2735   -0.0467   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    0.8791    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    0.2161   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    0.2159   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -0.2059   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -0.7965    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    1.4600    1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.5493   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -1.0743    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.4716    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -2.0271    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -0.3855   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -2.4245    2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.7021    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.8068   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -0.9294   -1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    1.4550   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.2811   -2.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    0.9112   -2.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    2.5811    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    0.6975   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    2.3543   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.1937   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -1.1011   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    1.2637   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -0.4178   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203   -0.4161    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0597    1.2626   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878   -1.2794   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427    0.3537   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    1.2931    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.7700    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -1.2899    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    2.8060    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -2.2564    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -2.9500    3.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -3.4438    2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.8575   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    2.3828   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -0.7044   -3.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4151   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    2.8774    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    3.3893    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    2.4472    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193316

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
7
5
10
8
12
9
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.58
14 -0.11
15 0.28
16 0.38
18 -0.15
19 -0.15
2 -0.68
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
3 -0.36
4 -0.51
41 0.15
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.56
6 0.11
7 0.22
8 0.41
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
4 4 6 7 8 rings
4 9 11 12 13 rings
6 14 17 18 19 21 22 rings
6 20 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
03967A2400000001

> <PUBCHEM_MMFF94_ENERGY>
103.1765

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17029996369664074004
10554248 39 18046608029494675823
12788726 201 18130788919590777577
133893 2 17533229552688599114
13911987 19 17532112611788514029
14022347 108 17989480814754835619
15324115 91 18040709251625352402
15664445 248 17346023589039745280
16752209 62 18200871756443340951
1813 80 17346303900428315297
19319366 153 18188474840076511379
23559900 14 16988284144826496756
238 59 17458916916110550498
4340502 62 17821442465735556315
469060 322 17243321558116608915
474 4 17748826319537484230
495365 180 17023185989734914338
57527295 17 17913519886261918236
6034566 193 16879655870609600654
621550 5 15554171384806361065
633830 44 18117865225236315549
70251023 43 17606959486537676979

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
10.36
2.8
2.55
10.19
2.23
1.92
-7.62
-1.39
-3.19
-1.37
-0.41
-0.38
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1191.871

> <PUBCHEM_SHAPE_VOLUME>
298.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$