43076909
  -OEChem-05082411553D

 51 52  0     1  0  0  0  0  0999 V2000
   -2.6886    3.7674   -0.6528 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.5990    0.0126 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2712    2.9010    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    1.5691    0.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -0.2761   -0.9718 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7102   -0.5973   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.0291    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    1.0392   -0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7394   -1.1881    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.2919    1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -1.5617   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    2.0936    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    1.5785   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    2.6863    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    1.1326    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    0.1684   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.1011   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -1.1708   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341   -2.2052    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -2.3445   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -3.3789    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -3.4486   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    0.2715   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.3262   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -1.2858   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.8705    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    0.7299    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    0.2055   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -1.3009    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -2.1904    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -0.7782    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    0.6421    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -2.1641   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -2.1887   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.3413   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    1.6699    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    2.8046    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    2.3663   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    0.8084   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    2.0093   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    3.7233   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    0.9496    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    1.9959    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    0.6416    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -0.0852    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    0.6545   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -0.3216   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -2.1627    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -2.4104   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -4.2389    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -4.3641   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43076909

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
12
101
113
65
27
42
105
30
107
104
71
109
70
31
9
76
77
40
84
7
14
88
96
62
90
95
80
39
60
8
13
20
68
2
99
50
53
67
81
44
63
111
61
41
73
54
66
78
52
92
103
102
1
82
94
46
89
33
112
75
79
74
11
115
35
85
21
56
45
49
91
22
51
97
93
29
86
87
57
108
16
69
98
18
34
43
72
5
23
19
114
32
83
37
106
25
64
110
4
55
36
26
10
48
15
100
47
28
17
59
24
58
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.38
12 0.3
14 0.5
15 0.3
16 0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.73
4 -0.73
41 0.37
42 0.37
47 0.15
48 0.15
49 0.15
5 0.27
50 0.15
51 0.15
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 donor
1 4 donor
6 17 18 19 20 21 22 rings
6 2 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02914D2D00000003

> <PUBCHEM_MMFF94_ENERGY>
38.8197

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.487

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 18122906692192677170
11370993 70 18052532175547091484
12156800 1 11941551040970001751
12422481 6 18127721291150622339
12553582 1 18197503028571923639
12633257 1 18271817825687684297
12788726 201 18334586753867706888
12990986 174 18337670926970422762
13140716 1 18340206418127181275
13402501 40 18058739000316548671
13726171 33 17909869652774992948
14081887 123 18129655305896122112
14251757 5 18410586071516496012
16752209 62 18337379444888678285
17093844 170 18197220243799109558
19026451 147 17335034141829269527
19930381 70 17113539779640753331
20291156 8 18264207091825167107
20511986 3 17459178608658150408
20775530 9 18046065123257370823
21634736 98 18188496898969936196
23184049 29 18267581488758204721
23559900 14 18056765317564085548
23728640 28 18336263436386457793
238918 7 18058446508896871766
3027735 51 18267570313907383117
3052486 1 18408895035787325886
339767 52 18261382360817854338
508706 21 18341057298266838231
57091435 65 17836085945913717620
602551 16 18340767044814492904
7097593 13 17835807774120395943
9795274 37 17756708898527310723

> <PUBCHEM_SHAPE_MULTIPOLES>
441.66
8.57
4.45
1.45
6.68
0.42
0.02
-2.61
1.94
-5.7
-0.45
1.15
-0.02
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.601

> <PUBCHEM_SHAPE_VOLUME>
262.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$