54679912
  -OEChem-05052418003D

 46 48  0     1  0  0  0  0  0999 V2000
    1.1812   -3.6333   -1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -2.4448   -2.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.2270    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -2.4671    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -0.6949   -1.1502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143   -0.4484    1.1640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.3844   -0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9721   -1.5908   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.8867   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    0.1578   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -1.8972   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -2.4462   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    1.0353   -1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    1.9272    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    0.3909   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.8260    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    2.2244   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    3.1162    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    3.2649   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.6027    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -0.5938    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    4.5351   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    1.7901    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.3698    2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    0.7429    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -0.6506    4.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -0.3726    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -0.2941   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    1.1047   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.2442   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    1.8240    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    2.3280   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    3.9183    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    2.4112    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -3.7817   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -1.5604   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    5.3893   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    4.7391   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    4.4730   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    2.7269    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -2.4332    3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.9347    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    0.8387    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    0.4106    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -1.0632    4.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -0.7383    4.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679912

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
97
39
114
104
17
109
78
84
95
23
103
52
48
106
94
86
53
77
91
90
83
43
42
24
59
50
87
61
93
96
63
117
65
108
62
41
57
55
38
74
105
72
14
81
76
49
116
20
19
25
66
75
54
112
31
92
51
73
16
11
47
82
28
32
99
101
113
79
30
29
36
71
88
85
69
35
40
18
12
89
37
102
21
80
26
3
34
110
64
46
4
60
27
70
111
44
67
100
98
2
10
6
13
58
33
9
5
56
115
15
8
107
45
7
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 0.44
11 0.62
12 0.09
13 -0.15
14 -0.15
15 -0.14
16 0.71
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 -0.15
21 0.16
22 0.14
23 -0.15
24 0.28
25 0.16
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
36 0.15
4 -0.57
40 0.15
43 0.15
5 -0.66
6 -0.62
7 0.58
8 -0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 4 acceptor
1 6 acceptor
5 5 7 8 11 12 rings
6 6 15 20 21 23 25 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0342596800000001

> <PUBCHEM_MMFF94_ENERGY>
57.0099

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18260842530536711429
11112662 9 15939533902250779724
11244481 83 17749109971830505713
11578080 2 13798503386773390948
12160290 23 16742846014341166260
12293681 25 11317447311927264336
12403259 327 17532922806398651025
12422481 6 18124854804133602050
12633257 1 18264501598481558569
12788726 201 16526610083059745000
133893 2 17680393888392878470
13583140 156 17821995524041619717
13965767 371 17698691767349646290
14713325 29 17337331013292977196
14787075 74 17459207221803849978
14955137 171 18339653256573214574
20600515 1 17391629978144417548
20739085 24 18340207371725972026
21033648 29 17627213569116623481
21524375 3 18193290799452463613
22907989 373 12387233895664224728
23419403 2 16372381780273374626
23559900 14 17914629272035396399
244849 19 16300878353249903287
25222932 49 17826534433344626851
2637199 183 18056225632900211869
3493558 16 15612755902776457459
35225 105 17323799344890364065
3797600 57 18123203543573852771
394222 165 18337966686887190257
469060 322 17179899408133431402
539174 4 17903880643308619168
550186 83 16168399038775248785
57527585 103 15950474231973977169
81228 2 17255953477418991852
90316 7 17326552217701946786

> <PUBCHEM_SHAPE_MULTIPOLES>
501.63
6.44
4.51
2.98
8.05
2.12
-2.56
2.89
-3.73
-5.53
1.57
-1.59
-2.15
-3.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.8

> <PUBCHEM_SHAPE_VOLUME>
273.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$