22972244
  -OEChem-04252407123D

 47 50  0     1  0  0  0  0  0999 V2000
    1.5435   -0.0437   -1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    0.3580    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    2.3522   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    0.8327    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    4.5884   -0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187   -1.0709   -0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -2.5436   -0.3494 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3940   -0.8078   -1.5878 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.5341    3.8850   -2.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -1.7025    0.4440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3982   -2.7264   -0.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8289   -0.2212    0.1054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7503   -2.2161   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.4877    0.9220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3895   -3.6139    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.0507    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -0.5804   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    2.0213    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    0.2493    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -0.9997   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    0.2298    1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -0.1677    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.7899   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6876   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -1.2262   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.0328    3.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.9267    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -3.6247   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -2.8288   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -2.2950   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    0.2144    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -3.2642    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -4.4561   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -4.0023    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    2.3950    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    2.5110    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -1.4850   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791    0.7134    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -0.8069    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    0.7532    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -0.0039    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   -1.7144   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    0.5707    4.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -0.8005    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -0.5106    3.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    3.1060   -2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    4.8156   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  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 25  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22972244

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.26
10 -0.04
11 -0.04
12 0.65
13 0.46
14 0.14
15 0.27
16 -0.14
17 0.1
18 0.28
19 0.08
2 -0.56
20 -0.15
21 0.28
22 -0.15
23 0.09
24 0.78
25 0.42
26 0.28
27 0.1
28 0.1
3 -0.43
37 0.15
4 -0.36
41 0.15
42 0.06
46 0.37
47 0.37
5 -0.57
6 -0.57
7 -0.59
8 -0.49
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 9 donor
6 1 8 12 14 16 17 rings
6 16 17 19 20 22 23 rings
7 1 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
015E875400000003

> <PUBCHEM_MMFF94_ENERGY>
110.256

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.313

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17414131814556744530
11578080 2 17771315635851339776
11582403 64 16452862930850392269
12293681 160 17126781095126292273
12403259 327 16734366399794367384
12788726 201 17683527234185503241
13134695 92 17969203676849415212
13140716 1 17839724203967484410
133893 2 18196116480079785969
13681431 1 18187657911252305284
13911987 19 17897754117743282774
13965767 371 17771646554290783400
14178342 30 16985757398571611147
14863182 85 17346041189789298639
14955137 171 18264766730902050576
16945 1 17843373371427696954
19765921 60 17623573455347016037
20645476 183 17548974911275120781
20691752 17 18338531741817613546
20715895 44 17557710153949830545
20739085 24 18271813393091764623
21421861 104 17775017769133381755
22182313 1 17555705761390260378
2255824 54 18268148836884471575
229495 10 17771026511685138292
23419403 2 16335758083060269401
23559900 14 18337948008659916959
238 59 18118416256882135795
266924 78 18049186611225156953
3380486 145 18267873778405012696
35225 105 16675872583133928096
394222 165 18052822730337529283
404807 78 16883286158386611117
4409770 3 17474953121223454558
474 4 18195523924943180021
59755656 520 17259375647299863801
6442390 28 9942939218745512773
6786 2 16605824780382059440
6992083 37 17842015303037591121
70251023 43 18191867816731849962
81228 2 17826517669364667688

> <PUBCHEM_SHAPE_MULTIPOLES>
484.91
5.87
4.27
2.25
5.47
4.7
-1.58
-5.22
-0.59
-3.39
2.37
0.75
0.7
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1051.262

> <PUBCHEM_SHAPE_VOLUME>
263.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$