60193903
  -OEChem-04262417103D

 61 66  0     1  0  0  0  0  0999 V2000
    6.4992    0.0986   -1.2596 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -3.7641   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    1.2538    1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    5.6482   -0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -1.4183   -0.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -1.5240    0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    2.1500    0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -0.9898    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -1.6529   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -1.2565    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -1.7801    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975    0.5009    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.1298    0.5332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2387    0.8053    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755   -2.3081   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    1.6884    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -2.6018   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -1.8369   -2.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -3.2178   -1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -2.4291   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    2.7142    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649    0.1475    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0298    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -2.0778   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    4.0503   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    3.3624   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    4.3567   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -1.1331   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -2.6977    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133   -0.8080   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920   -2.3728    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062   -1.4279    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    6.6204   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -1.1444   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -2.7100   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -2.1668    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -0.4436    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -2.8515    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -1.4503    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    0.0083   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842   -1.9120   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -1.7454   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -1.0983   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2488   -3.4070   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -4.0498   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.5627   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -3.4080   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    2.6595    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    0.3667    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937   -0.7088    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.2807    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    4.7769   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    3.6151   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    1.4101    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -0.6431   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -3.4337    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1535   -2.8549    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237   -1.1747    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    7.5893   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    6.7063    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    6.4302   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4 27  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  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
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193903

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.19
10 0.21
11 0.3
12 -0.16
13 0.48
14 -0.33
15 -0.1
17 0.63
18 -0.2
19 -0.2
2 -0.57
20 0.41
21 -0.15
22 0.28
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.68
30 0.19
31 -0.15
32 -0.15
33 0.28
4 -0.36
41 0.1
42 0.1
43 0.1
44 0.1
45 0.1
48 0.27
5 -0.69
51 0.15
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.66
7 0.03
8 0.16
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 7 cation
1 7 donor
4 5 8 9 10 rings
5 7 12 14 16 21 rings
6 16 21 23 25 26 27 rings
6 24 28 29 30 31 32 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03967C6F00000001

> <PUBCHEM_MMFF94_ENERGY>
99.5939

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.08

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17612315152469519697
10290309 65 17764312738919825138
10411042 1 18409727382720931698
10940486 97 18201717371285330863
1100329 8 18409177605848354225
11488393 25 18049159174964085571
11621639 179 17897424131422596709
12788726 201 18117014195136898058
13009979 54 17988928924690627867
13540713 5 17985842643017393571
13782708 43 17561090155762961934
138480 1 14878062598289884384
14068700 675 18059563746308397679
14394314 77 18338250344303833956
14508225 48 18339347635206060719
14790565 3 17401213270306751688
15439362 3 18048872198228694581
15927050 60 17331689453749195926
16992727 255 17971737897144403941
17627616 140 17618783999744801206
17686467 74 18271235123850036866
17980427 23 18272377481375153807
2132832 1 18201719608836782475
21344244 246 17979909741880960607
21927370 108 18410300211357856755
23559900 14 18192986243427116075
23929065 36 18121192330795809610
255183 313 17983586204311903449
3380486 145 18266752298372360547
4015057 19 18261113031713647635
4280585 95 18339628001844078767
463206 1 18262815058849664186
469060 322 18272650147115769887
5171179 24 18337376245285918077
550186 72 18409730651929710764
57527293 21 18059019367471869302
6608658 132 18410583872889094102
6669772 16 17475518746888819052
6700243 42 17986979391700500718
9981440 41 17399514524582621872

> <PUBCHEM_SHAPE_MULTIPOLES>
639.3
12.2
7.29
1.42
13.24
15.26
-0.14
-14.83
-1.55
-1.66
-2.2
-1.4
-0.91
-2.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1405.803

> <PUBCHEM_SHAPE_VOLUME>
349.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$