70288904
  -OEChem-05052423433D

 43 43  0     0  0  0  0  0  0999 V2000
    2.4948    1.1732    0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -2.8604    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    1.0093    0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -2.7577    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -2.4506   -1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    2.4896    1.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.8135    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.5420    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -0.9195   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -1.5788   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945    0.2153    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -1.5806    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    0.3898   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007   -0.9324    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    0.3767    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.0377   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -2.2839   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    2.2726    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -3.9054   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    3.1807   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132    2.3472   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    2.8202   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    4.3125   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -0.3057    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237   -1.5455    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -2.1247   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    0.6902    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -0.2519    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    0.9145   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -1.4458    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    2.0533   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -4.8625    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -3.8455   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -3.8600   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -3.2469    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    3.0183    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    2.3909   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    2.6955    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    2.7383   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    1.8647   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819    3.5731   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    5.0151   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    4.5780    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  3  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70288904

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
47
38
48
59
29
45
44
65
46
23
34
57
33
14
50
43
11
40
60
6
27
66
56
8
7
51
18
61
42
4
55
62
26
64
41
28
5
22
53
36
1
17
25
20
19
2
39
35
9
49
30
31
58
63
10
32
15
24
21
37
54
12
13
16
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.18
11 0.28
12 0.08
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.71
18 0.71
19 0.28
2 -0.36
20 -0.12
21 0.28
22 0.14
23 -0.3
26 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
35 0.5
4 -0.65
42 0.15
43 0.15
5 -0.57
6 -0.57
7 0.14
8 -0.12
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 17 anion
6 9 12 13 14 15 16 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0430860800000003

> <PUBCHEM_MMFF94_ENERGY>
74.0509

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18048595116676558033
11244481 83 18200050519672629054
12173636 292 17835238231091884965
12422481 6 18192963025487964432
12633257 1 18042665317118260944
12788726 201 17905902374825710134
128993 33 17977663439472686377
13140716 1 18195232541398179736
14022347 108 18120377562251437402
14178342 30 18122323925186150073
14223421 5 18193839464560805947
14251757 17 17840627904026359204
15210252 30 17828782645974227316
17357779 13 17767668478361779612
20600515 1 18268147552625946422
21285901 2 17556302756905788142
21524375 3 17765150970802411610
23419403 2 16982048741813858896
23558518 356 18338223981562378075
23559900 14 18341328972323650159
2637199 183 17755028823739127364
3052486 1 17615971010887762416
350125 39 17978226389794840208
3610482 184 16237032212981858772
4409770 3 17538810652505281256
469060 322 17615987512210136104
474 4 18341041910005677801
6287921 2 18047760578692530710
7097593 13 18043226072480726098
81228 2 17766852623891626018

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
6.46
5.3
1.31
5.04
0.93
0
1.76
-0.34
-1.82
0.89
-1.14
0.2
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.155

> <PUBCHEM_SHAPE_VOLUME>
250.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$