70413802
  -OEChem-04232402293D

 43 44  0     0  0  0  0  0  0999 V2000
    2.5544    0.0980    0.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -1.8546    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -3.4676   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -2.7838   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311    0.7860   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234    0.9843   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    1.9530   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -0.1534    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -0.4586    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    1.7757   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.3052    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -1.2804   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -0.8986   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    0.7017   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -0.8363    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    0.7454    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    1.1272    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    0.3241    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    1.4614   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -2.5445   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    0.7062    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    1.8435   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897    1.4660   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -0.1501   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915    0.6919    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    1.0615   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.9342    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    2.0372   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002    2.8928   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -0.2180    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.1037   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389    2.6206   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    0.8593   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    1.7224    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -1.5223   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.3943    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    2.0685    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -0.2681    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    1.7642   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7976    0.4123    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881    2.4351   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4233    1.7635   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -4.3151   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 43  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  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
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70413802

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
63
36
117
93
7
102
53
79
97
9
88
85
31
82
122
121
47
46
37
55
77
17
18
114
83
91
119
124
24
40
72
62
103
96
95
115
6
110
8
39
106
75
107
71
65
12
123
87
48
29
22
4
11
35
70
51
111
84
74
86
68
118
59
80
56
14
101
49
67
104
57
120
52
108
42
78
20
43
41
33
60
19
45
27
90
66
58
64
89
69
10
26
13
98
112
61
5
21
38
92
15
76
109
54
100
34
116
28
3
81
99
2
105
50
113
16
32
94
25
23
44
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
12 0.09
13 -0.15
15 0.63
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 -0.15
22 -0.15
23 -0.15
3 -0.65
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.5
8 0.28
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
6 14 18 19 21 22 23 rings
6 9 11 12 13 16 17 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>
04326DEA00000001

> <PUBCHEM_MMFF94_ENERGY>
64.4153

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749391472492793024
10369192 42 18410012134984367677
10411042 1 17620472845516547007
10674148 151 15554452876973418842
10906281 52 18269843025842960321
11796584 16 12463562972475635261
11823591 26 18411129243267020106
12236239 1 18333447656016961170
12293681 160 17989207044880681602
12895836 83 18411415146270519488
12895837 130 18117002289725463268
13257819 101 18041268873190168341
13540713 4 17415266515246923554
13668630 136 12607410988275019604
13685833 64 10807935964436572440
13911987 19 18342731897831880029
14257110 125 18409168818356108016
14790565 3 18202006499625264353
15064981 194 18196672893536594584
15183329 4 15985108492119329220
1577012 14 18261386789651608570
15849732 13 18186524319465146204
15961568 22 17968096378536083613
18006028 8 8502655891832215240
19427546 20 18267866266834070918
20505436 4 18187359957214216970
21365058 27 17917715708232729391
21756936 100 17968375757900458722
21781055 127 17560527184212826130
22224240 67 15864070996543269040
23559900 14 17774719879123741376
2838139 119 18259979401208531268
293599 30 18412824694217562160
3472631 163 18410296951946670860
5486654 2 18201718453237138401
57527585 21 18048847764213470565
59682541 52 17846509085071232900
6327066 14 18409163311907387188
6669772 16 18202008694306008526
6898599 12 18127129908524257132

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
18.06
2.68
1.14
26.22
2.3
0
-18.53
3.62
0.61
1.13
-0.63
0.05
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.517

> <PUBCHEM_SHAPE_VOLUME>
251.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$