23279499
  -OEChem-05072409243D

 47 49  0     1  0  0  0  0  0999 V2000
   -5.8774   -0.0307    1.0159 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -0.8643   -0.5618 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.9996    1.7693   -0.0039 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.8645    3.3411    1.3469 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -1.6873    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960   -3.6169   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -4.4787    1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -2.2849    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    0.1456    0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -0.8387   -2.0655 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5745   -0.5896    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    1.9660    0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    2.1298   -1.4294 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1859    2.3987    0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.8512    2.2354 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9123    4.1760    2.0756 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4140    3.9269    0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.5969   -0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    1.1951   -1.6250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -0.4346    0.3988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    1.5060   -0.5974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    3.0085   -2.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -3.0778   -0.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3404   -3.9625    0.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5757   -1.8018    0.4065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4510   -2.9715    0.5930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4820   -2.8387   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -0.0203   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.1694   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.0887   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    1.8653   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    0.3948    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -1.8369    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -2.9081   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -4.8130   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -1.8493    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -3.2190    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -3.8220   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -2.2260   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -2.9593   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -5.0041    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -0.0738   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    3.2795   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    3.5567   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -2.2399    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -2.1263    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920   -2.2685    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8 27  1  0  0  0  0
 18 25  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 20 28  2  0  0  0  0
 20 32  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  2  0  0  0  0
 22 31  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 30  1  0  0  0  0
 29 42  1  0  0  0  0
 30 31  2  0  0  0  0
 33 45  1  0  0  0  0
 33 46  1  0  0  0  0
 33 47  1  0  0  0  0
M  CHG  4  10  -1  13  -1  15  -1  16  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23279499

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.33
10 -0.95
11 -0.95
12 -0.54
13 -0.95
14 -0.95
15 -1.03
16 -1.03
17 -1.03
18 0.05
19 -0.57
2 1.44
20 -0.57
21 -0.62
22 -0.9
23 0.28
24 0.28
25 0.54
26 0.28
27 0.28
28 0.11
29 0.04
3 1.44
30 0.23
31 0.41
32 0.72
33 0.23
4 1.37
40 0.4
41 0.4
42 0.15
43 0.4
44 0.4
5 -0.56
6 -0.68
7 -0.68
8 -0.55
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 10 acceptor
1 11 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 22 cation
1 22 donor
1 33 hydrophobe
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
3 18 19 29 cation
3 18 20 28 cation
3 20 21 32 cation
4 4 15 16 17 anion
5 18 19 28 29 30 rings
5 5 23 24 25 26 rings
6 20 21 28 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0163378B00000002

> <PUBCHEM_MMFF94_ENERGY>
55.7064

> <PUBCHEM_FEATURE_SELFOVERLAP>
112.337

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18265060299927035253
10675989 125 18195235617011787148
1100329 8 18412828014248738322
11646440 116 18343584006500462490
12633257 1 18195230342464504144
12788726 201 18128822950283300376
13140716 1 18335977623345487602
13402501 40 18335423482110903882
13583140 156 18339353072977380333
140371 6 17112963077143826319
14955137 171 18272098141055191823
18608769 82 18262246606916919542
19591789 44 18408323298088002951
19930381 70 18411418367284878275
23558518 356 17837482321370136911
23559900 14 17395004345456269515
3298306 158 18336539417894177495
350125 39 18335145305727436623
3524813 1 18261109647584996598
469060 322 18118140094743748784
508706 21 18193272121330523198
5265222 85 18045793535844249012
81228 2 17470433497310310435

> <PUBCHEM_SHAPE_MULTIPOLES>
593.32
9.72
5.81
1.62
5.29
0.76
-0.01
-0.02
0.27
-2.18
2.12
0.22
-1.35
2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1198.585

> <PUBCHEM_SHAPE_VOLUME>
350.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$