60673874
  -OEChem-05072423243D

 34 36  0     0  0  0  0  0  0999 V2000
    3.0386    1.5100   -0.4102 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.4732    0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6484   -0.6517    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055   -1.7476    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -1.0630   -0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.0367   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    0.6281   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -0.7400   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.0706   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    0.5544   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    0.5005    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284    0.5828   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    0.9105    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    0.1711   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    0.8836    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    0.1442   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708    1.1121    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -1.6540    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    0.1865    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235   -1.1791    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -0.7289    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    0.7655   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -0.9447   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042    0.8283   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    1.3686    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    1.2090    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -0.1100   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.1615    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -0.1611   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828    2.1769    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416   -2.7229    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    0.5401    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -1.8842    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0785   -1.5010    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 21  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60673874

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
36
6
57
28
10
55
67
23
80
8
11
53
62
66
26
68
18
59
32
34
41
50
3
14
27
48
29
83
84
38
15
82
25
13
44
45
61
63
12
72
75
4
19
17
16
77
69
76
43
33
47
37
51
24
9
58
81
30
54
46
79
22
64
78
40
65
31
5
42
7
20
21
71
52
56
2
60
35
73
70
39
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.14
11 0.08
12 0.2
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.66
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.57
5 -0.57
6 0.2
7 0.04
8 0.23
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 21 anion
5 1 5 6 7 8 rings
6 10 11 13 14 15 16 rings
6 7 8 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
039DCF5200000001

> <PUBCHEM_MMFF94_ENERGY>
50.8191

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17489868258484027728
10066227 112 9223234031345799339
10354089 29 18202001032563801884
106641 1 18343015610802640976
10688039 33 18186518770621146612
11315181 36 18408889547029897281
11646440 116 15554449604456259442
11719270 70 18343863299164769022
11724838 91 18201435909050837484
12107183 9 17195178002870121162
12166972 35 18333453161759528356
12236239 1 18273215274569474456
12516196 113 18187364324752598060
12596602 18 18412545392494303626
12616971 3 17703782652257309060
12916748 109 16917074343416139780
13073987 5 16701749241363894339
13288520 33 18187083962725869639
13533116 47 18201435844753331098
13668630 136 18261112950204084242
13685833 64 18260266343583137444
13885169 127 18261108540121919573
13914758 101 17967530134738072549
1420 363 18060704987236372255
14251732 16 18411699915165301920
14251764 18 18202562890783179292
14251764 46 18410572889940071940
14848160 23 18187365432479276097
15048467 5 11024107646648111015
15183329 4 13045942391201531719
15716309 27 18341893000382064351
17834072 8 14056721253289076925
17844677 252 17967536744545087636
18222031 100 16588029004798655612
19377110 9 17346325877227375595
19489759 90 16805322180592353325
20281389 69 12175628364909531963
21033648 29 17968360296076702604
21150785 3 15430039867936645878
21267235 1 18343023255913064534
21623969 137 18342742909611244286
2215653 11 15936411130488075160
22224240 67 14908178655861414773
23402539 116 16588021312628259973
23536379 177 18407759222948069465
23559900 14 14996578342266888341
29717793 49 12540693709169392794
34797466 226 16153718600718814190
3545911 37 15626224606947376468
4073 2 17968100879529414602
4325135 7 18412826902078802023
4340502 62 18343865511362907974
465052 167 18411419493188983982
5104073 3 16772687502790521859
5283156 175 18412265026109752393
542803 24 16487252166927335988
59682541 35 17060334162980191683
59755656 215 16081084861712140962
67856867 119 17987792033530120224
7495541 125 17988643033912316033

> <PUBCHEM_SHAPE_MULTIPOLES>
413.43
20.34
1.38
0.97
5.68
0.25
0.01
5.53
2.9
-0.81
0.15
0.55
-0.13
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.648

> <PUBCHEM_SHAPE_VOLUME>
228.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$