135258364
  -OEChem-07222402323D

 47 50  0     0  0  0  0  0  0999 V2000
   -0.1208    0.4428    1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    0.2133   -0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    2.2620    0.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    2.3496   -0.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -0.0087   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388   -0.4382   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    0.9712    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -1.5123    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -0.2010   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.2028    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -1.2714    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    0.7749   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533   -1.6956   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -0.2933    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    0.4215    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    0.6270   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    0.8586    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    1.0903   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -0.1069   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -0.8117    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000   -1.9657    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263   -2.9090   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208   -0.5741   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    1.8357    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -2.4103    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -1.0503   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.6806   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    1.3897    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    2.1157   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -2.1459   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -1.1913    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333    0.6267   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121    1.6765   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -1.8874   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -2.5717   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171   -0.1603    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261   -0.4602    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.2159   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -0.2558   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    1.4859   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.0029    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.7203    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -0.8111   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    0.1879   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -1.1462    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   -0.1086    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   -3.7458   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  3  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135258364

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
15 0.57
16 0.06
17 0.09
18 0.23
19 0.09
2 -0.73
20 0.2
21 -0.2
22 -0.18
3 -0.21
38 0.37
4 -0.21
47 0.18
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 22 hydrophobe
6 5 6 7 9 10 12 rings
6 5 6 8 9 11 13 rings
6 5 7 8 10 11 14 rings
6 6 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
080FE0FC00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9082

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.053

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12535331399756976566
10595046 47 18341895255145247900
10670039 82 14851881410077973702
10680689 15 16950278525091221085
10912923 1 17775288308695763568
11315181 36 17632573864237350097
12107183 9 18125731092920064440
12236239 1 18131348601084421504
12616971 3 18059859467337486582
12760667 363 18341611469575897522
13073987 5 18271527593093419592
13167823 11 18410291428159590570
13533116 47 18272087202379598416
13911852 28 18194398880447544462
13914758 101 18272364231880749197
13955234 65 18341327916420981304
14528608 73 11602827904232006282
15183329 4 18040996203239591178
15250474 111 18059564849919743086
15788980 27 18202282515323390596
17349148 13 18130515188424062656
17844677 252 18334580152429587700
17857418 61 18060133237148279486
17870717 6 17022901255226283115
18927931 339 16587745339462619395
19489759 90 14836408034152490589
19784866 240 18341335492531891610
20645477 70 18334013904800567338
21682296 61 18339645547022833950
220451 1 18271535294148940772
22061861 79 18260544524441472454
2297311 6 16732988604766767109
2303208 19 17603592936652125610
23081809 10 18131634508098434740
23402539 116 18413669123759497237
23559900 14 18261390074821827984
3004659 81 18334855009589162690
34797466 226 16877949390145937044
4073 2 18115029731410074930
465052 167 18341335522723542998
5104073 3 17775006820723219522
531348 171 18343013364234142999
559249 180 18201434723297108663
90127 26 17312819394237246556
9841814 1 16702020924654168240
9971528 1 18040434421448891268

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
16.78
2.2
1.23
19.6
0.49
0.01
7.43
0.6
3.97
0.05
-1.45
0.05
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.774

> <PUBCHEM_SHAPE_VOLUME>
233.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
