60193896
  -OEChem-04252407363D

 71 76  0     1  0  0  0  0  0999 V2000
    1.9584    4.0343   -2.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    3.3887    0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975   -0.6780    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    1.9373    2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -3.1268   -0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    1.5592   -0.8050 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    1.7920   -0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    1.4987   -0.4607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685    1.5464    1.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -0.7626   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.1624    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -2.0313   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -4.1831    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.1804   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.0089   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -2.1460    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -3.3251   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -4.3857   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -5.0744   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -3.6370   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    1.3842   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    2.3158   -0.8634 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1954   -0.4258    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    0.7101    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    2.9577   -2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.2411   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -1.6706    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    0.6590    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -1.7371    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -0.5880    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    1.5955    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487    1.9629    1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    1.3478    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    0.5342    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    2.3585    2.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    0.9212   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -1.6337    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -0.2747    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.9139   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -2.1693   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -3.8815    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    0.2931   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -0.2712   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -2.6324    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -1.5764    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -4.1136   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -3.6422   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -5.0855   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -4.8612    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -5.3620    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -5.8287   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748   -3.4322   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -2.9581   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    3.1043   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    2.7497   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    3.3669   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    2.2486   -2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -2.5802    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093    1.5889    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.7006    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    0.9744   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    4.4310   -2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    0.9820    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518    1.2367    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    0.2774    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    3.4264    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    2.1668    3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    1.7966    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -0.0746   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    0.8785   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350    1.6173   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 62  1  0  0  0  0
  2 26  2  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 55  1  0  0  0  0
  8 26  1  0  0  0  0
  8 31  1  0  0  0  0
  8 61  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  2  0  0  0  0
 15 23  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 30  2  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193896

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.68
10 0.18
13 -0.19
14 0.3
15 -0.18
16 0.27
17 0.27
18 0.37
19 -0.2
2 -0.57
20 -0.2
21 -0.33
22 0.48
24 -0.15
25 0.28
26 0.69
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.06
32 -0.04
33 0.11
34 0.28
35 0.18
36 0.18
4 -0.02
41 0.1
5 -0.81
50 0.1
51 0.1
52 0.1
53 0.1
55 0.27
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.37
62 0.4
7 0.03
8 -0.49
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 cation
1 7 cation
1 7 donor
1 8 donor
1 9 acceptor
5 4 9 31 32 33 rings
5 7 15 21 23 24 rings
6 23 24 27 28 29 30 rings
6 5 10 11 12 16 17 rings
6 6 10 14 15 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03967C6800000001

> <PUBCHEM_MMFF94_ENERGY>
100.3803

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17416672554253431241
10074138 170 18337374015923780058
10076449 9 18123203307994625902
10675989 125 17112703042881137029
1100329 8 18408602591136911813
11115154 58 17339522258547652695
11227688 84 16682871464661794383
11456790 92 18048886479581783579
11578080 2 17844511396797486824
12202916 173 17895478016994268817
12440605 4 17901405685515635904
12788726 201 17838070543238383591
13140716 1 18339359768209110060
13540713 5 18117005587795993020
13692114 37 18273219673307465679
14400156 266 18336836398293606028
14400156 413 17325474997324105327
14866123 147 18408315584042312002
15264996 142 18260561047170592115
15420108 30 18266176132825954499
15475509 84 18051416463629787459
19319366 153 17556314869330293401
20028762 73 18271239426805724847
20642791 105 18341050834578603323
20642791 13 18338231682639024502
21133410 90 17417528150446072099
21304303 172 18340484594458927270
21344244 78 17835507602871991114
21583282 1 17313968418617348716
22223350 30 18271237321960325313
244849 19 17202787941831210398
25019877 29 18130782318373587998
25147074 1 18114467876731329884
3493558 16 18338800125734142559
4403749 210 18262791857173295188
5104073 3 18267283474911879762
6376802 137 17774998059765440891

> <PUBCHEM_SHAPE_MULTIPOLES>
692.48
14.24
5.89
1.7
13.76
5.68
-0.25
-1.23
-7.16
-8.55
1.16
-0.8
-1.62
-2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1499.955

> <PUBCHEM_SHAPE_VOLUME>
379.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$