60192896
  -OEChem-05132415073D

 52 55  0     1  0  0  0  0  0999 V2000
   -3.7587    0.7104    2.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    2.2844    2.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784    0.0776    1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    0.5062    0.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469    2.4304   -2.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.1478    0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8280    0.6864    1.2665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4127    0.3216   -0.7600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3575    0.3441   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    0.5397    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506    0.1519    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.0515   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173   -0.8199   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.2535    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    2.1437    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    1.4910   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -1.4504   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -2.3373    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -2.7312   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   -0.3395   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -3.6182    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -3.8151    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.3874    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.0000   -2.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.4536   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    1.0665   -2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    1.7934   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.8806    2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    0.9056   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.0353    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5887   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    1.1472   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468   -0.3299    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768    1.0439   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -1.1746   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -1.8810   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674   -0.3345   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -1.6968   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    2.4969    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    2.7959    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -2.2103    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    3.2266    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -2.9037   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -4.4621    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -4.8123    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.5546   -2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    2.0651    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    1.3313   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    2.6237   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    0.4950    3.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    1.9232    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.7852    2.2924 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>
60192896

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
27
23
25
14
7
22
36
33
31
21
28
35
26
16
19
12
29
24
18
30
4
11
10
15
32
9
20
34
2
3
13
17
6
5

> <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>
0396788000000001

> <PUBCHEM_MMFF94_ENERGY>
90.5969

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18334014990683767403
10165383 225 18120689944218628276
10906281 52 17603880979145859709
11578080 2 18195229032694917105
12166972 35 18335415738960212712
13224815 77 18410577241016353335
13617811 41 18334847351937144781
13911987 19 18188788260755823085
144659 39 17240489160202185019
14787075 74 18130511924053998849
15537594 2 18202008733519616271
161222 619 17197968983649954120
17349148 13 18113334184978358315
17492 54 18041568060369375389
17818456 19 12179841680666871959
19319366 153 18410565193866106503
20691752 17 18271537441490430904
20715895 44 17386272200312122733
21315764 371 18202283640873951379
22149856 69 18336278881779950859
23419403 2 15601938357858074288
23559900 14 17971468494840856391
23598288 3 17414148006483203741
3052486 1 18192146216596171010
34797466 226 16487254404763403377
350125 39 18335703806601349406
4340502 62 18413102879439565907
469060 322 18189597497345797199
57527295 17 17272325408316494334
6913067 236 18261375759500417653
70251023 43 18124323696693815747
7097593 13 17407126456603942187

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
10.13
3.23
2.2
10.47
3.35
0.26
-2.48
-1.86
-2.02
0.15
-1.35
-1.69
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1186.258

> <PUBCHEM_SHAPE_VOLUME>
300.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$