70937425
  -OEChem-04252400403D

 49 51  0     0  0  0  0  0  0999 V2000
   -0.3636   -2.1399    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -2.0763   -2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -1.3462   -0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.6588   -1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    1.2314   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -0.0802   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    1.9938   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    1.8390    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -1.1232    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.8888   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    0.8337    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.5656    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -0.2911   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    1.2135   -1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369    2.0964   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -1.5897   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    1.5000    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.4957    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.9696    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -3.4275    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -0.0390    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    1.4349    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.4306    2.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -0.0133   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -3.8942    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    2.5032   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    2.7246   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    2.7166    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    2.1798   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -1.9759   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -1.4959    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077    1.1960    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    0.7712    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -0.5188   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -1.2525    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    1.7302   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    0.2932   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    2.3204   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    3.0800   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    2.7612    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -4.1371   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -3.3572   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -0.8203    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    1.8027    3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    0.0148    3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -3.1841    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -3.9503    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -4.8783    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -1.6802   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 49  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70937425

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.28
13 0.01
14 0.14
15 0.14
16 0.71
17 -0.14
18 0.09
19 -0.15
2 -0.57
20 0.28
21 -0.15
22 -0.15
23 -0.15
24 0.63
3 -0.65
4 -0.57
40 0.15
43 0.15
44 0.15
45 0.15
49 0.5
5 -0.28
6 -0.14
7 0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
5 5 6 7 10 13 rings
6 17 18 19 21 22 23 rings
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
043A6B5100000001

> <PUBCHEM_MMFF94_ENERGY>
54.2016

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18339640139310452698
11578080 2 16952816034846030871
12156800 1 14638300249511002698
12166972 35 13470689243417810192
12507560 18 17846227626414794360
12633257 1 17912047781393789584
12788726 201 16025945809568553916
13583140 156 16917064512077588237
15295992 7 17346601914949445713
15664445 248 11963389635014750647
17349148 13 18260820536757658085
20905425 154 18051693239548058927
21033648 29 17917419913508174841
21475661 188 17131837543191956217
23419403 2 16679173871186102420
23559900 14 17680986289058692623
2818148 4 17531800385262760218
35225 105 17841727501495276555
465052 167 17531252781385197073
469060 322 13264361656218159410
81228 2 17837469105871896167

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
7.29
3.28
2.24
4.9
3.74
0.86
-1.9
1.62
-0.1
0.42
-1.89
-0.31
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.818

> <PUBCHEM_SHAPE_VOLUME>
272.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$