46948223
  -OEChem-04262414543D

 56 59  0     1  0  0  0  0  0999 V2000
   -3.6576   -2.9406    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.4672   -2.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    1.8702    1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    3.2151    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -1.9946    1.6287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -2.3423   -0.6412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3022   -1.7308    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -1.4117   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -2.4839    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -1.5529    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -3.7221   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    0.0257   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -1.3598   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -1.0111    2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -0.8082    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -0.6355    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    0.8981   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    0.4839   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -0.4097    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    1.8145   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    2.2288   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    2.6869   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.9126    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -1.3683   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    2.2927    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.2763    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -1.0045   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    1.4266   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    0.3177   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    1.6677    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    3.1918    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.6843   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -1.5310   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -3.6675   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -4.4054   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -4.1792   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.9602    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -1.5133   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -0.8809    3.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -0.2160    2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -0.1912   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    2.9630   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    3.7278   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   -2.4065   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    2.2811    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -1.7511   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    2.2373   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.7973   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    0.9106   -3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723    0.5996   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    0.8147    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6211    1.3553   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1374    2.4156    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    3.2404    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    3.6075    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    3.8199    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 10 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948223

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.12
12 -0.14
13 -0.15
14 -0.15
16 -0.15
17 0.08
18 -0.15
2 -0.36
20 0.09
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.42
26 -0.15
27 -0.15
28 0.28
29 -0.15
3 -0.36
30 0.06
31 0.28
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.55
50 0.15
6 0.2
7 -0.14
8 0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 5 6 7 9 10 rings
6 12 17 18 20 21 22 rings
6 19 23 24 26 27 29 rings
6 7 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02CC5F7F00000002

> <PUBCHEM_MMFF94_ENERGY>
127.0273

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.762

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17606104101156629185
10165383 225 18270683039350919009
10498660 4 17314208082182020030
1100329 8 17822023033333563381
11112662 9 18270955748647733197
11115154 58 17910090741513913871
11578080 2 17844837843506308911
1200032 147 15839039339243683321
12156800 1 17977427985238987229
12293681 4 18200880569838000248
12422481 6 18190767373723113201
12633257 1 18263912281433951352
128993 33 17972575724572309964
13224815 77 17677034863432824630
14142880 1 18261386771712369819
14279260 333 18053943945311161062
14713325 29 18410859854028178395
14840074 17 17894917287032667205
15664445 248 15256299631630021421
17357779 13 17897997169678857534
18785283 64 17908140984462714699
19319366 153 17895194338419643602
19930381 70 17260734669504441096
23227448 37 18412261735637529873
2818148 4 17968642840215089266
376196 1 15798723498499451629
392239 28 17241063014945903337
469060 322 16515676784246152495
57527585 103 17098051916916773138
6287921 2 18048876587769914212
7399639 24 17839166752226102514

> <PUBCHEM_SHAPE_MULTIPOLES>
609.51
9.25
3.93
2.16
7.44
0.16
0.48
-4.43
-1.69
-3.29
-0.31
-0.39
-0.27
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1348.982

> <PUBCHEM_SHAPE_VOLUME>
328.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$