18128648
  -OEChem-04262421313D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.4732   -1.3910   -1.2265 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.2674    1.2172 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    2.3351   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.4335    0.9293 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.7302   -0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    2.1690    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    1.3165   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    1.5712    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -0.1091   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    1.5002    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736   -0.5683    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    0.1078    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -1.0256    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    0.0792   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -1.9913    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -2.5654   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -1.9389    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    0.6145   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    3.1719    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    2.2961    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    1.7789   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    1.3482   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    2.2125    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.5854    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -0.1816    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559    0.0811    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -2.5646    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -3.6184   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -1.6697   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -2.9703    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -1.9101    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.1318   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    1.5036   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    0.8969   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18128648

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
65
51
92
100
94
46
41
88
28
9
86
82
66
36
98
93
4
50
19
57
59
35
37
63
47
78
20
2
76
90
89
10
97
7
81
32
74
15
71
5
38
48
102
79
8
24
99
101
73
34
91
22
3
83
70
96
75
33
12
62
27
87
85
69
40
84
31
80
49
25
64
18
53
26
54
72
43
45
67
61
55
6
11
60
21
68
17
14
39
52
23
44
95
56
58
13
30
16
77
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.57
11 -0.15
12 0.44
13 -0.14
14 0.05
15 -0.15
16 -0.11
17 0.18
18 0.18
2 -0.08
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.49
5 -0.57
7 0.18
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 donor
5 1 9 11 15 16 rings
5 2 5 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
01149F0800000001

> <PUBCHEM_MMFF94_ENERGY>
17.9496

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340484465509454195
10759866 29 18334576824114685414
11046707 91 18342455915511517169
11370993 144 15410901746836599130
11543360 7 17967814946529624468
11552529 35 12822137959125520252
12553582 1 18341604971258983511
12616971 3 17968665908621494784
12633257 1 15841268250443144691
12714826 92 17988925561140118329
13103583 49 17986695825264821915
13167823 11 18334576802671126970
13726171 33 17986699093097026472
14251732 14 18271262602638709844
14251751 93 18336543811598404115
14251757 5 18338243789719380366
14251764 30 18044103564944851371
14576447 43 18335424607824897516
15209294 21 10015578402667858864
15415430 112 18411702075692295665
15537594 2 18336837475850614979
16752209 62 18199450117968129383
17349148 13 17603575306154247800
18186145 218 15574724564560501024
18915474 69 18335138687456730686
200 152 18040716922843261232
20281475 54 18411419479792528448
20291156 8 18339639040094119625
20403669 9 18201720678167601247
20621476 21 17632029563375183854
20739085 24 12535631579178546464
20775530 9 17910670192209244879
20871999 31 18334293167336591421
21054139 6 18259983773928330450
21634736 98 18338234989209577692
21713013 43 17821999943795192799
221490 88 18338515343389669960
22950370 63 18337678610925358507
23402539 116 17968095258007801040
235170 7 16298376981149826271
23559900 14 18270948103237045176
238078 22 18341619251840535577
27216 239 9727633938637192629
2838139 119 12030965564651782627
328317 168 7925642085570488515
329604 57 18334579078866949178
339767 52 18338782447353073466
4028521 119 12035445034661779195
5104073 3 18201996595556559448
559249 180 18192706748308567739
574716 61 17967537873910054612
59027123 10 17604148129826226972
602551 16 17918273138936643378
633830 44 16733555909838534528
7970288 3 18341046419178773135

> <PUBCHEM_SHAPE_MULTIPOLES>
362.3
11.02
2.64
1.22
6.3
0.15
0.13
5.88
1.66
-2.11
-0.13
0.47
-0.05
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.235

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$