3556099
  -OEChem-04192422533D

 48 49  0     1  0  0  0  0  0999 V2000
    0.9067   -3.0028    1.5410 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    0.1023   -0.7195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -2.3453    0.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -1.0277   -0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -0.4643    0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2495   -1.6673   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    0.6039    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.9424   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    1.1583   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179    0.5314    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    1.6189   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -2.0764    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.5123    2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    2.5999    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -0.4497   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    2.5466    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    0.2057   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.5608    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    0.0010    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.7675   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.6653   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.3321   -2.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -0.1086    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -0.8399    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -2.4535   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -1.4010   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -3.0944    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554   -0.4945   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -1.5695   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.5698   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    2.0255    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441    0.7838    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    1.5618   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.2650    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    1.6723   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    1.4701    3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    3.4003   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -0.7136   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    3.3083    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -0.9554    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.2900   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    1.1093   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.6508   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    0.9773   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    0.7738   -3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -1.0973    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759    0.0247    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387    0.6539    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3556099

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
41
14
69
135
129
105
76
34
29
123
32
84
48
127
65
136
134
4
122
51
103
43
73
110
102
130
61
24
79
27
114
44
15
124
72
30
133
139
71
70
128
68
138
74
17
126
67
42
125
131
20
21
16
26
35
80
92
132
55
49
13
37
113
118
9
106
104
117
66
115
56
38
121
95
112
89
31
78
40
28
11
57
108
86
39
23
8
50
88
99
97
47
90
98
107
119
82
77
64
52
10
100
18
45
109
5
101
63
58
3
62
91
81
54
83
12
75
116
137
6
94
87
7
120
1
111
2
59
53
33
60
85
93
36
22
19
25
46
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.38
10 -0.15
11 -0.15
12 0.5
13 -0.15
14 -0.15
15 0.12
16 -0.15
17 -0.14
18 -0.15
19 -0.14
2 -0.81
20 -0.15
21 -0.15
22 0.14
23 0.14
27 0.37
3 -0.73
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
5 0.41
6 0.3
7 -0.14
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 donor
1 4 donor
6 15 17 18 19 20 21 rings
6 7 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0036430300000029

> <PUBCHEM_MMFF94_ENERGY>
86.4397

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18040711438001524715
10366900 7 17489043590815031364
10708813 3 18045778988557590290
10863032 1 16371019554049009681
11370993 70 18114175328643179582
11578080 2 17681801289073077652
11640471 11 18113631079093493966
12166972 35 18259986002367179374
12236239 1 18040433309046605590
12592029 89 17749112162385230339
12596599 1 17632589265815870257
12788726 201 18199763470003025745
128993 33 17550709558498353264
13149001 5 18126004008100481899
13583140 156 16589451854207023116
14787075 74 18342449387298409628
14790565 3 17698169448531072465
15420108 30 17257370744128770336
16945 1 18130522889057811899
17349148 13 17749395823331391920
17357779 13 17489594488504637705
17492 54 18336549412372655101
192875 21 17894632530743081540
20600515 1 18341049704590786564
20691752 17 18045479045110308031
20715895 44 17825094923151592293
23402539 116 17988634203417311854
23419403 2 17771318032268984361
23557571 272 17775013396497425910
23559900 14 18342186583251170004
70251023 43 17839197212134840943
81228 2 17986138290536874312

> <PUBCHEM_SHAPE_MULTIPOLES>
462.24
8.13
2.65
2.07
0.06
0.88
-0.38
-0.44
-1.52
0.78
1.1
-1.09
-0.52
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.283

> <PUBCHEM_SHAPE_VOLUME>
266.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$