146152974
  -OEChem-06142410173D

 46 48  0     1  0  0  0  0  0999 V2000
    5.6814   -2.3769   -0.1913 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492   -0.4790   -0.1883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -0.1368   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    0.4312   -0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591   -2.5152   -0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -2.4520    0.8548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    1.0426    0.5039 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3198    0.6318   -0.6516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5966    0.4314    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    0.5932    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    0.6351    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.7042   -1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -0.0075   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -1.2154    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -0.8069   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.3419    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -0.1319    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -0.7094    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    1.6035    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5061    0.3823   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -1.0857   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    1.2273    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700   -0.1174   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033    1.4217    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1380    2.2718    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    2.1351    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -0.3264   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    0.9299    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -0.6342    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -0.1292    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    1.6045    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    1.8958   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    1.4011   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    2.6468   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.0160   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.6540   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    0.5415    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -1.1434    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    0.6979    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461   -0.4979    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -1.4814    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    2.6550    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034   -0.4470   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350    0.7867   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    1.9808    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896    3.0260    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152974

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 0.3
11 -0.14
13 0.57
14 0.23
15 0.09
16 0.06
17 0.09
18 -0.15
19 -0.15
2 -0.19
20 0.2
21 0.19
22 -0.15
23 0.19
24 -0.2
25 -0.18
3 -0.57
4 -0.66
41 0.15
42 0.15
45 0.15
46 0.18
5 -0.21
6 -0.21
7 0.14
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 25 hydrophobe
1 3 acceptor
5 4 7 8 9 10 rings
6 11 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61E0E00000001

> <PUBCHEM_MMFF94_ENERGY>
48.9556

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18340487768962141529
10580692 12 18409730638363923841
10674148 151 18260546719275048282
11089746 13 11671789277478160534
11135926 11 15430024470573712651
11181472 205 18130802117862273840
11331351 85 18040155098034655053
11545043 162 18270961366728739563
11719270 70 17275105007206411982
11724838 91 9295282846501846122
11796584 16 18343303686247942655
12107183 9 18260832592588588829
12236239 1 18411139181462672924
12633257 1 16415476099268452956
12778500 126 18411983541926240368
13631057 29 9223226344045338573
13885169 127 18411698799244022607
13914758 101 17775002354679748553
14767858 380 14779260934341883370
14856354 85 15140970552324371035
15003188 100 10015576216851713134
15131766 46 17556283300789086488
15142383 8 18201999915381830912
15183329 4 18342176648258727851
15461852 350 17489584593849508685
15475509 8 17822014176847105365
15537594 2 16298376977350341851
17093844 174 18342735256617345707
20105231 36 17022910016970078227
20567600 234 10159689201445770682
21033648 29 18059558231169131905
21150785 3 8862939476913110325
21267235 1 17313668269523578619
21521721 280 16153714262432774660
21774942 28 16558198077833039265
21792934 111 17346307177630722864
21814621 53 18340205292777159289
23536379 177 18410855486040403553
23559900 14 18338792412041145369
23569917 315 14261353591428544205
23569943 247 17750221518083844330
23622692 88 16271926034272856470
24771293 8 17459467939283163372
249057 3 18113618993672773117
3178227 256 15213021552733418089
33382 64 18412545427392462690
34797466 226 16371012897525220222
4072396 5 16056881329883483284
4073 2 18187367683111120714
4093350 32 18041284361359663316
4144715 1 18191870239572939889
4325135 7 8358252644890053179
4340502 62 18200025274746022954
46194498 28 17967810596508372244
465052 167 17988648527829446342
5207 217 12757149078239717798
59755656 215 18411137992115493103
59755656 520 18342167857346779207
6009941 240 18410577292898911043
6086070 43 17060041671691493409
6328613 192 18412263909444707369
6371009 1 14692853605697222467
6371380 46 17917986191860498011
6394761 36 18130505249890871285
6691757 9 14261351401068536519

> <PUBCHEM_SHAPE_MULTIPOLES>
479.13
22.07
2.05
1.2
13.86
0.67
-0.11
-2.13
1.29
2.2
0.05
0.05
-0.26
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.622

> <PUBCHEM_SHAPE_VOLUME>
273.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
