68580361
  -OEChem-04262402443D

 57 60  0     0  0  0  0  0  0999 V2000
    0.1618   -2.0362   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -1.3318   -2.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -0.7210    1.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831    0.2877   -0.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -2.3244    0.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    1.3873   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    2.3180   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.6023   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    0.1479   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.7082   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.7911   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    1.2682    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    3.7047   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    2.2067   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    0.3526   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -1.0947   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    4.3227    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    3.5831    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -1.2620    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    1.8068    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -0.0218    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -0.1995   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    1.4386    2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    0.5304    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -0.9374    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635   -1.1079   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318   -1.4760   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -3.3235   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -2.8351    1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -3.0064   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -4.1966    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    1.3402   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    2.7965   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -0.4205   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.6258   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    4.2984   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260    1.6397   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    5.3919    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346    4.0833    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    2.5255    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    0.0343   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    1.8604    3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.2574    3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688   -1.2396    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -1.5283   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2475   -2.1833   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -3.2086   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -3.7778   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -2.7343    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -2.2930    2.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -3.8915    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -4.0484   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -2.5583   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   -2.9737   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -4.2999    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -3.7433    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -5.1912    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68580361

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.43
10 0.32
11 0.32
12 -0.14
13 -0.15
14 -0.15
16 0.81
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
29 0.3
3 -0.57
30 0.3
36 0.15
37 0.15
38 0.15
39 0.15
4 0.05
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.66
6 -0.18
8 -0.15
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
5 4 6 7 8 9 rings
6 12 15 20 21 23 24 rings
6 15 21 22 25 26 27 rings
6 7 8 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0416740900000002

> <PUBCHEM_MMFF94_ENERGY>
84.6858

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.641

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 11742686968305834066
1100329 8 18409440423118697159
12107183 9 18197227945024177017
12156800 1 13145115836388308211
12422481 6 17558265415326625686
12633257 1 18267039270838482521
12788726 201 17488478536354294633
13009979 54 17988931020165052864
13140716 1 18268147552806164932
14117953 113 18126849292367023421
14178342 30 17915470389234263449
14341114 328 17559975345255110497
14739800 52 17273966025219608416
14787075 74 17700699729607378061
14955137 171 18267307539044264254
17349148 13 18343867714596630567
18603816 31 15939189721158405840
20028762 73 18272930522929214071
20739085 24 18338530667817456756
21796203 349 18119558490866311874
23559900 14 17167861963174625197
3380486 145 17975983055330352053
392239 28 17346022420914239667
469060 322 18195514914001904538
5104073 3 18340780299268509913
56638632 33 18269540771323705409
6287921 2 17631750274214696423
9896288 288 17763165957620188866

> <PUBCHEM_SHAPE_MULTIPOLES>
610.4
10.02
5.06
1.84
4.11
0.13
-0.68
-4.77
-2.54
-6.87
-0.57
1.22
-0.37
-1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1332.739

> <PUBCHEM_SHAPE_VOLUME>
334.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$