146152922
  -OEChem-06142410163D

 46 48  0     0  0  0  0  0  0999 V2000
   -1.6998   -2.8002    0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -0.3489   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352    0.4652    2.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    1.1354    2.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -1.3205    0.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.4708   -0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548    0.4530    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.7758    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486    1.2694   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.4427    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9511    0.6728   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -1.6750    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3505    1.5063   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -2.1779   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.6936   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -3.5479   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6795    2.1846   -2.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    0.0761   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    1.5626   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -4.3801   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -3.7973   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    2.4143   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    2.0930    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    3.7963   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    3.4750    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    4.3266    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339   -1.4711    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -1.3150   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    1.3666   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    2.2943    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    0.0505    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.2515   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7975    0.5723   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.3375   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.3344    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -4.0361   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -0.1814   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432   -0.4149    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9711    2.7864   -3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -5.4512   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -4.4025   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    2.0133   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    1.4400    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    4.4595   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    3.8882    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    5.4027    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 17  3  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152922

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.06
11 0.2
12 0.57
13 -0.2
14 0.12
15 0.39
16 -0.15
17 -0.18
18 0.42
19 -0.14
2 -0.36
20 -0.15
21 0.16
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.21
35 0.37
36 0.15
39 0.18
4 -0.21
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.55
6 -0.62
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 5 donor
1 6 acceptor
6 19 22 23 24 25 26 rings
6 6 14 15 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B61DDA00000001

> <PUBCHEM_MMFF94_ENERGY>
61.3953

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.57

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 17970637517859998243
10811444 77 18335689534024189117
10904742 38 17968365798251406157
10937287 8 18197787798226627378
11331351 85 17054723114498927178
11476731 47 18270116791543649039
11828042 140 17313926551708988989
12107183 9 18194671787301616648
12173636 292 17838058466112451230
12422481 6 17676764374497524676
12769317 202 18272091621352397848
13590594 115 17979086976850736394
13878862 14 18335689508148338501
13965767 371 18189329242700175724
14556957 393 17631723856509843857
14790565 3 18125453139984938608
14848178 96 18341900726864602304
15082195 135 18272080617567577079
15274700 147 17396991631182088917
15629462 23 16752952149424538695
16988056 13 18338799988542628358
18470217 77 17386579084758526561
20567600 9 18270983292299337032
20715895 44 18409439298068958448
21033648 144 18409737244577675591
21033648 29 17603874356290334767
21033650 10 17254576297321515764
21315763 76 18342172245811754288
21859007 373 17532642452054977287
23522609 53 17488762107812817593
23559900 14 18271252625288126618
245318 6 18191890000332658172
376196 1 18336267928759349042
437795 96 18187643630939856789
44317340 157 18412263896749741815
5470011 282 18341034252627440767
550186 72 18123759909664091291
57724786 102 18269293282676428523
58902169 19 17772182004375781469
60123966 16 18339640036215712470
6371009 1 18342451504896771616
6697151 62 18047181952125264739
7808743 9 17691695902081331960
9849439 229 18199190783590151680
9981440 41 18194970870737314930

> <PUBCHEM_SHAPE_MULTIPOLES>
503.41
16.12
6.21
1.83
23.75
1.72
-0.06
-17.7
-4.28
-11.46
-1.48
4.05
-1.65
3.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.301

> <PUBCHEM_SHAPE_VOLUME>
281.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
