22334931
  -OEChem-04162400443D

 36 38  0     0  0  0  0  0  0999 V2000
    0.6352    1.9456    0.4829 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.3026    1.0081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    5.6746   -0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    4.5366   -0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -1.6515    0.8641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    0.8852   -0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -0.9892    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.6484    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -1.4903    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    0.6019    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -1.3886    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -0.1041   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.8040    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -2.6403   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -2.3893    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.1325   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -1.2678   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -3.1040   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -2.1423   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -0.8760   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -2.4177   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    3.2956   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    4.5389   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -0.1637    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.7937    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -3.1973   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -3.3874    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585    1.1214   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714   -0.7331   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -4.0009   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016   -2.9366   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454   -0.6702   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -2.7791   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061    3.4870    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    3.0466   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    6.4790   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  3 23  1  0  0  0  0
  3 36  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22334931

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
11
3
57
23
64
85
29
53
86
77
74
93
96
98
106
10
80
54
26
4
61
59
48
44
12
87
33
105
69
39
71
99
17
78
73
75
67
13
58
65
76
101
28
32
91
19
92
68
100
94
51
82
41
56
60
14
40
62
18
89
15
66
42
25
63
9
30
102
46
7
37
2
36
84
104
79
103
70
81
38
22
5
95
97
45
47
35
50
83
8
88
34
52
49
43
31
72
27
21
20
16
90
6
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.33
10 0.41
11 0.31
12 0.31
13 0.19
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.29
23 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
36 0.5
4 -0.57
5 -0.62
6 -0.62
7 0.29
8 0.17
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 4 23 anion
6 11 12 15 16 19 20 rings
6 5 6 8 10 11 12 rings
6 9 13 14 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0154CDD300000001

> <PUBCHEM_MMFF94_ENERGY>
59.1628

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.696

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18263640680165418207
11045515 52 18339929212094807225
12160290 23 17608931984496357984
12173636 292 17688586057141443060
12553582 1 18336825286844172955
12788726 201 18045784494135581283
13681431 1 18340490066099049889
13690498 29 17767991756619660430
138480 1 18338236067220079716
14251757 5 18120937196679802605
14508225 48 18340484474077913261
15081414 286 18338521940332810129
15230672 131 17324927444871410884
15403338 16 17244384734679919696
15475509 8 18199472057083031781
15664445 248 18409443713216003314
15961568 22 18409443718196947960
1813 80 18341897376806136843
18785283 64 18120377811501413227
19591789 44 17403175894266734545
20775438 99 17692206852069447588
21285901 2 17843679959363219415
21344244 246 18124599949089735662
23557571 272 18337100160339981362
23558518 356 17756990004332123170
23559900 14 18267011933624876777
26353 1 18411416185304575733
314173 41 18409447003208684419
3298306 158 17831024889781220756
38695281 34 17763463215705231240
46194498 28 18192979634057938823
532947 4 18122632918414068708
6443956 14 18409165553748524492
6669772 16 17621896700099119700
6913067 236 18129639951552134434
7164475 11 18048311150735334466
7364860 26 18193271025744513041
7399639 24 18129643241686441578
81228 2 18267024964070499640
9709674 26 18265048223001329443

> <PUBCHEM_SHAPE_MULTIPOLES>
448.2
7.92
6.01
1.08
2.17
12.86
-0.05
-8.45
2.57
-1.23
1.59
-0.57
-0.46
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.966

> <PUBCHEM_SHAPE_VOLUME>
249.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$