70237222
  -OEChem-05042401243D

 44 45  0     0  0  0  0  0  0999 V2000
   -0.5099    2.4738   -0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -2.4071    0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    0.3815   -0.8832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -2.2678   -0.5807 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.8558   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    1.0983   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.6381    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    0.1290   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -1.1023   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457    1.3623    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    1.1809   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.0915    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    1.3497   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.2870   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    2.1669    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    2.3111    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -0.2390    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -2.3952   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    2.1616    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    0.8881    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -3.8435   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -4.3635    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    1.1356   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.2160   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    0.7838    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    2.1740   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    1.3616    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    2.7112    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -0.2451   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0757    1.6150   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    0.2944    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -3.1148   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    1.9164    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597    1.9533    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    3.2414    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    3.3154    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515   -1.2217    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -1.8343    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -2.0558   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    3.0387    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527    0.7721    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -4.5058   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -5.4229    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -3.7491    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  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 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70237222

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
11 0.09
12 0.09
13 0.47
14 0.47
16 -0.15
17 -0.15
18 0.51
19 -0.15
2 -0.57
20 -0.15
21 -0.29
22 -0.3
29 0.4
3 -0.87
32 0.4
36 0.15
37 0.15
4 -0.87
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
6 0.37
8 0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 22 hydrophobe
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 11 12 16 17 19 20 rings
6 8 9 11 12 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>
21

> <PUBCHEM_CONFORMER_ID>
042FBC2600000002

> <PUBCHEM_MMFF94_ENERGY>
57.2055

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17476356578997503638
10493431 412 18411699919940460028
1100329 8 17617377728684043583
12236239 1 17676769876667226132
12788726 201 17468212475433397550
12930653 34 18410299145989468279
13140716 1 18051143780862315721
13540713 4 17970912155322177693
14178342 30 18262809574129246839
14466204 15 18411699906892430848
14790565 3 18337396057996642380
15042514 8 17904483257338130062
15927050 60 18413108385983856654
16120349 306 18336819879727975050
16945 1 18337688506957133589
19784866 170 18409171012683502140
20600515 1 16974767651361121414
20642791 35 18268719311879643038
21304253 13 17691686688891237210
21859007 373 17026271095320508845
22224240 67 18342176708451826433
2334 1 17619079760362525549
23366157 5 18042135258040482726
23559900 14 17979354162070462711
2748010 2 18192447277245795693
3411729 13 18339644438862943938
350125 39 17976831882586151405
43471831 8 18408323306583199830
5104073 3 18194138322003380889
5265222 85 18266188412659809916
5385378 56 18339932514956481928
58807428 26 18408885157277869546
59554788 62 18040995120575166407
59755656 215 18338522937223990004
7364860 26 18268153058631945935
79837 15 18190747625031729202
9981440 41 18335988652589083819

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
11.7
4.43
0.83
13.28
5.78
-0.06
-11.32
-3.76
3.64
-0.87
0.24
0.09
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.335

> <PUBCHEM_SHAPE_VOLUME>
243.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$