23723457
  -OEChem-04242422033D

 62 64  0     0  0  0  0  0  0999 V2000
   -3.4121    2.4355    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    1.9428    1.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -2.8935   -0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.4851   -0.9849 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -0.9433    0.7229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.7983   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    1.5097   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596    0.0368    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -0.1939   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    2.3217   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.9008    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    1.7846    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -0.9072    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    2.2604   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -1.8931    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    1.4104   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    3.3914    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -3.2023   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -1.4757    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    1.8877    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    0.1622   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    1.1005    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -0.6250   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -4.1144   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637   -2.3878    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    4.0225    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -0.1558    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4459   -3.7073   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   -2.2189    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631   -2.7322    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    2.1739   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    0.7652   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -0.8404   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.3351    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -0.9378   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    0.2960   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    2.7263   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    3.1776   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.2437    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    1.6881    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051   -0.2077    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -1.4626    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    3.1104   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.6781   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319    4.1641    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    2.8873    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -3.5289   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057   -0.4496    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    2.8646    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -0.2152   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    1.4789    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901   -1.5842   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -5.1416   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8021   -2.0706    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274    3.2586   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    4.5143   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    4.7603    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2367   -4.4176   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629   -0.5310    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1065   -2.0718    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958   -3.7385    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -2.7705    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 29  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
  5 59  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 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 26  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 24  1  0  0  0  0
 18 47  1  0  0  0  0
 19 25  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 27  2  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23723457

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.43
10 0.27
11 0.27
12 0.66
13 0.14
14 0.41
15 -0.14
16 -0.14
17 0.28
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
27 0.12
28 -0.15
29 0.57
3 -0.57
30 0.06
4 -0.81
47 0.15
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
58 0.15
59 0.37
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 15 18 19 24 25 28 rings
6 16 20 21 22 23 27 rings
6 4 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0169FDC100000001

> <PUBCHEM_MMFF94_ENERGY>
77.0559

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410858793129292068
11399510 152 17988070188786840080
117089 54 18410300198953184310
11963148 33 18116427043534550066
12498461 61 18336825282433213250
13008946 267 17044018187887761321
13073987 5 18341328968324121032
13165053 103 18272640226569342503
13533116 47 18264209286812249488
13540713 5 18188791537948251925
13583140 156 17418087711349088128
1361 4 18338516469046056946
13782708 43 18343866636507000754
13947934 56 18408037403584975228
14068700 675 18337111297432805549
14347332 77 18409450327644805047
15183329 4 14057266619525394231
15188451 53 18410571824930678764
15347591 1 18411699894324306200
15361156 5 17822870692759418524
15420108 30 18117557315443325497
15510800 12 18343586209845618278
16993427 108 18058445590343627623
17492 89 18411419557149574748
19301679 30 18339653351289699031
20028762 73 18340490083517042982
21130935 74 18193840568763183075
21639891 77 18059857272995061609
21814621 53 17917419896654678264
23522609 53 17971505969011445436
255183 313 18198087836727556713
3504750 166 18412263948146983007
3886686 26 17982745068725514919
397830 11 18201995556280384264
406291 66 18334288786634188122
4409770 3 18410291416303694061
474113 269 18200868591443458391
5028188 123 18338811044400729124
5104073 3 18202846552484144312
5718773 13 18334571348411314346
6058803 2 18190204419006499221
6712543 237 16845580841514139639
96874 4 18338795727223790751
9981440 41 17059216926064823461

> <PUBCHEM_SHAPE_MULTIPOLES>
589.82
20.86
5.24
1.17
22.75
1.29
0.09
23.18
-4.1
-7.92
-0.3
0.3
-0.63
-1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1240.5

> <PUBCHEM_SHAPE_VOLUME>
330.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$