53355595
  -OEChem-04262418473D

 42 45  0     0  0  0  0  0  0999 V2000
    0.1015    1.3916   -2.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    1.7794   -1.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -0.7122    0.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    1.0893   -0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.3416    1.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -0.9108   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    0.1327   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    1.6535   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    0.5459    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -2.3182   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.1285   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.2054   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    2.7679   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808    0.6210    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -2.7146   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -3.2367    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    2.8176    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925    1.7439    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -4.0299   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -4.5518    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    1.1852    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -4.9484   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    2.1672   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.3045    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    2.2374    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.3098    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    2.5487   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -0.5055    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    3.6296   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -0.2283    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -2.0360   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -2.9494    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747    3.6932    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    1.7668    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.7797   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -4.3406   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -5.2668    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -5.9726   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    2.8826   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -0.4949    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    2.9943   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    1.3219    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53355595

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.09
11 0.62
12 -0.05
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.55
20 -0.15
21 0.1
22 -0.15
23 -0.15
24 0.16
25 -0.15
26 0.16
27 0.37
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.6
40 0.15
41 0.15
42 0.15
5 -0.62
6 0.35
7 0.03
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
6 10 15 16 19 20 22 rings
6 5 21 23 24 25 26 rings
6 8 9 13 14 17 18 rings
7 2 3 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
032E244B00000001

> <PUBCHEM_MMFF94_ENERGY>
110.1518

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18193546989914258082
11049842 53 18191617244423980214
11552529 35 18049716618842922504
11582403 64 17632292354616051661
12107183 9 18336817625181478602
12422481 6 18041556923709243072
12633257 1 18410572928969986552
12788726 201 18054206985101645423
12839892 36 18334871540907664259
13004483 165 17763459921338831635
13140716 1 18337675200405028627
133893 2 17764836157930775679
13540713 4 17826523159076624949
15042514 8 18048600614108648427
15064986 96 18119240675580401034
151778 21 18337947888331904082
15230672 131 18337119995501547622
15338160 23 18124315175684363824
15842332 3 17607537018274262340
15878777 1 11886285149519510559
15927050 60 18341897381138638254
17980427 26 18198619926295801653
1813 80 11819285412074817089
18785283 64 18193555558574590146
19301679 30 18049450532840561578
21120745 212 17688881155970674924
21202864 24 18336267954327965032
22182313 1 17534348830225675245
23559900 14 17536336747237995125
249999 5 18196376909901310723
283562 15 18269547394707139911
3411729 13 18267306422262940801
4280585 95 8862652452654251012
5171179 24 17543343857216239877
5385378 56 18198071274452454513
58807428 26 18409172082304165865
6371380 46 18269846337478860662
79837 15 18410016575912090091
9981440 41 18410299094945220505

> <PUBCHEM_SHAPE_MULTIPOLES>
509.27
9.91
5.73
1.52
9.55
9.98
0.33
-13.92
-5.61
-1.37
0.15
-0.21
-0.39
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.287

> <PUBCHEM_SHAPE_VOLUME>
266.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$