70627757
  -OEChem-04262422083D

 40 41  0     0  0  0  0  0  0999 V2000
    0.7009    1.7025   -2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512   -1.3029    1.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    0.0503   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -0.2671   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    0.5930   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -1.6085   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    1.3504   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -2.5476   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    0.6229    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    1.3380   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    2.1381    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    0.8955   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    1.4104    1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    2.1679    2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -3.8614   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -0.0638    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.4410   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -0.4777    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    1.0271   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.0678    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -4.3118    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -0.3641    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    0.2789   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.4733   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.4367   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -2.1181   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -2.7479   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -2.0544    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.0367    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    2.7390    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264    1.4335    2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    2.7818    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -4.4823   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.5138    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    2.1932   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -1.2288    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    1.4650   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -3.7335    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -5.2747    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -1.5873    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 22  1  0  0  0  0
  2 40  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70627757

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.4
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 -0.29
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.09
21 -0.3
22 0.63
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
40 0.5
5 -0.14
7 0.09
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
3 2 3 22 anion
4 4 6 8 15 hydrophobe
6 12 16 17 18 19 20 rings
6 5 7 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0435B1AD00000001

> <PUBCHEM_MMFF94_ENERGY>
63.9703

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18197777919664365370
10366900 7 18271253797360062856
11370993 70 18128530651150208162
114674 6 18408606933122501458
12236239 1 15719382936971037680
12293681 25 17753021956871525527
12506688 2 18194684757158662902
12549972 3 18124015850485993521
12596602 18 17131558340347578339
12633257 1 18199450225310728840
12670546 56 17703797998750210617
12788726 201 17049367333472821224
13402501 40 18334299742879164018
13533116 47 18342742876042322459
13583140 156 18131627881475814349
13631057 29 17832435198544688382
14178342 30 18125718130814019455
14863182 85 18334300881066128726
15142526 21 17128719490870245024
15338160 23 17190076750112541624
15422964 175 18334293128444593805
15664445 248 17530976764885048348
17093844 170 18187651296955105634
18681886 176 17969798551753898580
19049666 15 18268138756486094556
20775530 9 17901394393830719559
21285901 2 17821729390957129135
21421861 104 18059297560881783696
21475661 188 10663807538680835487
21756936 100 16768437087570709176
22182313 1 18041829611625770093
22224240 67 18271796986796520960
23227448 37 9438818561890588425
23419403 2 17543032742864781516
23557571 272 17895467029919357685
23558518 356 17482247715596942060
23559900 14 18187367567215237647
31174 14 18202000984686035748
4340502 62 17703230740881177255
465052 167 17168428276477576217
474 4 17059489789188929408
7288768 16 17054958766575013720
8272917 22 17703511077296279264
8988823 20 18060133237454234605

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
8.63
3.72
1.71
12.61
5.47
-0.04
0.39
2.51
-4.33
0.97
-0.85
-0.73
2

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.103

> <PUBCHEM_SHAPE_VOLUME>
241.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$