3883
  -OEChem-10042217103D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.3874   -1.1002    0.9641 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.0313    2.5202    0.0806 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    1.8860   -0.7246 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371    1.4396    1.3505 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -0.1001    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -2.5915    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -0.8320    0.9604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    0.7106   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -2.3469   -1.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -0.6308   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -1.1198   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -0.3249    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -0.3583    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.0144    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    0.9403   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.8267    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    1.0247    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329   -0.0278    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -2.0877   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    1.9492   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -2.8014   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2241    0.9836   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    1.9555   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252    0.2256   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    1.5270    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.4523   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -1.0826   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -1.6406    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.4637    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    1.7175   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.9790    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566   -0.7832    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -2.5153   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    2.7089   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -3.7906   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    1.0131   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1111    2.7291   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    0.3266   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -0.5743   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3883

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
48
110
122
62
95
97
63
102
19
92
78
119
26
103
96
79
21
17
113
44
112
23
80
58
50
25
107
37
2
94
66
7
65
49
85
27
72
53
54
90
71
91
67
5
82
3
16
81
36
11
18
128
89
70
15
98
84
4
114
40
64
105
99
9
38
8
39
109
51
60
20
93
22
13
104
61
24
31
43
101
10
88
42
124
47
117
29
35
106
6
12
77
68
123
125
30
87
34
57
115
100
116
55
121
28
126
83
111
74
129
56
41
127
75
76
86
118
59
52
33
46
69
120
108
32
45
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.3
10 0.34
11 0.17
12 -0.14
13 0.2
14 -0.15
15 0.23
16 0.08
17 0.14
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.16
22 -0.15
23 -0.15
24 0.28
25 1.02
28 0.27
3 -0.34
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.34
5 -0.36
6 -0.5
7 0.03
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 donor
1 9 acceptor
3 7 8 13 cation
5 7 8 13 14 15 rings
6 14 15 18 20 22 23 rings
6 9 11 12 16 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000F2B00000001

> <PUBCHEM_MMFF94_ENERGY>
59.2931

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113620105225180024
10411042 1 17766002701900046278
10595046 47 18130786720978861439
10835480 77 18337951199873475989
11719270 70 18343015571947955786
12236239 1 16200148747529329715
12403259 118 18116993493584383108
12403259 415 18335430023868659803
13402501 40 18335137583677107069
13911987 19 17632580448675532655
14556957 393 16702035187549962377
14840074 17 17346595253766731045
15475509 35 16661194829665306578
15961568 22 18261112962968070140
16079462 125 18261107452861879053
17980427 23 18041561467626588662
18335252 114 18202001019773995140
18335252 98 18341898519995639139
18608769 82 18337957900275509667
20157964 124 18342176631094870799
20281389 69 18186238411649422137
21033648 29 18113626647198895499
21033650 10 14476697290657135595
21150785 3 13542463194295769544
21315764 268 18114739313615271093
21859007 373 17314217878949499765
220451 1 16988839459092924415
23035841 295 12175621772387563367
23081809 10 16845292675420907915
23559900 14 18338521811716302327
23569943 247 9943537297442943549
2838139 119 18337382833396400292
2916195 48 18261111851103575283
335352 9 18272939306970030446
3411729 13 18407758132385338970
34797466 226 18059298665063087391
4073 2 18187089472425859395
4340502 62 17603583028537367194
5104073 3 18187370878830312451
59682541 52 16128384753260867052

> <PUBCHEM_SHAPE_MULTIPOLES>
469.83
19.44
2.62
1.02
4.88
0.39
0.03
-14.73
-0.46
-2.94
-0.48
0.08
0.13
2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.363

> <PUBCHEM_SHAPE_VOLUME>
264

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$