43840729
  -OEChem-04182419563D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.3081    0.3235    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    2.4384    0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    2.4542   -0.3387 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.5692   -1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    0.2900   -0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    1.4595   -0.9489 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5108   -2.0210    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -1.0086   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491   -2.1358   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    0.4474   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -1.1153   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    0.7091   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    1.2532    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    0.8348    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    0.8587    2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    0.0176    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    0.3280    2.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -0.5427    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.1567   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -1.8165    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -0.4177   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -2.3910    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -1.6916   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -3.0009    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -1.7878    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -1.0936    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -1.2750   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -2.0706   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -3.1346   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    0.7751    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    1.0573   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -1.1707   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.4017    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239    1.7868   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    0.2242   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    1.2133    3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    0.1916    3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -2.3796    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346    0.1148   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -3.3830    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511   -2.1389   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
43840729

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
12
58
55
67
91
84
71
90
40
86
6
29
73
31
22
64
66
26
56
8
59
38
10
21
23
69
20
88
89
65
93
24
62
18
57
37
46
68
92
81
32
7
34
61
42
35
75
94
77
87
44
3
53
85
36
79
60
95
17
11
30
48
63
4
41
72
2
33
28
39
80
13
76
51
25
9
14
5
82
45
70
83
15
49
52
19
54
27
50
16
74
43
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
11 0.3
12 0.3
13 0.71
14 0.05
15 -0.15
16 0.09
17 -0.15
18 0.05
19 0.13
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.52
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.52
40 0.15
41 0.15
5 -0.66
6 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
5 1 14 15 16 17 rings
6 18 19 20 21 22 23 rings
7 5 7 8 9 10 11 12 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
029CF4D900000001

> <PUBCHEM_MMFF94_ENERGY>
58.6454

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18272650160654279542
10498660 4 15285356245086165893
10730089 88 18186523206836371043
11578080 2 17417515926822227744
12553582 1 16343706538437693228
12633257 1 16772961453327428255
12670546 177 18260831509708074046
13224815 77 17060342881694905918
13544653 18 17561366141243102322
13944108 23 16167191723420890580
14251751 18 18412821417084233822
14251757 17 18410853235499152706
14251764 30 18192158298956470683
14787075 74 16845291696379023736
14790565 3 17474952021891895817
14840074 17 16056594387234049984
14910302 57 18338505434873620611
15475509 8 18335132121322160735
17349148 13 17988931063436400922
1813 80 16056884649618812312
19433438 38 18409167718533133574
200 152 18060705004437366370
20626108 58 18339069420246684522
20775530 9 17698434769766602231
21033650 10 17459476550686829268
21304303 282 17125640510336089016
21756936 100 16515973553728361985
21857420 4 13642897662247413518
22393880 68 18335138644676304622
23402539 116 16877941655046889340
23557571 272 17896037814066875275
23559900 14 18337662122456264241
23598288 3 16916240848797890553
2838139 119 11603088526926853799
339767 52 16128656349211409783
439807 62 18338234998449138471
46194498 28 18187928455515934508
474 4 11891598144587230163
4921388 177 17604158098703959291
5283173 99 18189049807479795164
7399639 24 18123461949849219360
7970288 3 16702030793639890190

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
11.1
2.42
1.6
5.61
0.26
-0.58
5.54
3.6
-0.34
0.17
-0.83
-0.59
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.846

> <PUBCHEM_SHAPE_VOLUME>
240.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$