176888
  -OEChem-05052406223D

 45 46  0     1  0  0  0  0  0999 V2000
    0.3246    2.0256    0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    1.1600   -1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -1.0398    0.3594 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0857   -0.2905    0.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8496   -1.4483   -0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5952   -0.1410    1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -1.2570   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.5905    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.3551    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.6217    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.7836   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    1.0318   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -1.3617    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.1630   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -1.3710    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -0.4607   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -1.6685    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.2132    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    3.3368   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    4.3201    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -2.3591   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    0.3761    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -1.1392    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -0.5043   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -2.2027   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    0.3149    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.6709    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    0.6510    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    1.0510   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -0.9227   -2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -2.1870   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -2.5645   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967   -0.7270   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -1.2444    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -2.4096   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    0.4109   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -1.7774    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -0.1100   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -2.2613    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -1.4472    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114    3.3440   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    3.6134   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    5.3353   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    4.3099    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    4.0450    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176888

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.14
12 0.66
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.57
3 -0.81
36 0.15
37 0.15
38 0.15
39 0.15
4 0.2
40 0.15
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
6 10 14 15 16 17 18 rings
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0002B2F800000001

> <PUBCHEM_MMFF94_ENERGY>
66.7464

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 18058725961064766271
10948715 1 11672066341613375747
10989021 7 18411419548380006304
11578080 2 18196909202067618937
121448 382 10737581521893037428
12553582 1 18410000053225779582
12788726 201 18044372729900920706
13134695 92 18334017220061938077
13140716 1 18338227151105486568
14178342 30 17844550832970946243
14181834 199 18267315415692427877
14787075 74 18114753741011739828
14817 1 17395048372885601529
14955137 171 17837538211700535969
15906896 17 17828767231352276480
16945 1 18264480853320266839
17876694 64 17987817257846319257
17980427 23 18060143133074903833
1813 80 18343021103143016847
18222031 100 18342453755396447807
19010151 120 18408609149377925363
19765921 60 17405430382618891425
19868273 325 18409729526099055100
200 152 17749105561120950490
20600515 1 18059861692125284446
21296965 67 18408600357489900693
21330990 113 17773612519799463510
21452121 71 18188217614421460251
22112679 90 18341625805918275308
22344851 341 17690563404228808311
23419403 2 16405558542745337015
23526113 38 16588022450414993011
23557571 272 18338514132625532682
23559900 14 16845023320709959886
23598288 3 18047453553140252166
3091708 16 9643016584209478280
3286 77 18041560342740684659
394222 165 17910688883790060849
465052 167 18339088197997228583
474 4 18050565450309572464
6442390 28 17262172323865740161
6992083 37 18272942617244934147
7364860 26 18125163981000725993
81228 2 17900843555753268192
90316 7 18339361838414813360

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
5.91
3.29
1.59
0.25
5.62
0.04
-4.3
-1.13
-0.79
0.33
0.12
-0.42
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.382

> <PUBCHEM_SHAPE_VOLUME>
223.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$