129051167
  -OEChem-06202408573D

 48 50  0     0  0  0  0  0  0999 V2000
   -1.1250   -2.4673   -0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    0.6254    0.7183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -0.3133    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    0.4749    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    0.1715   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    0.2355    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    0.9277   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.9885    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.3152    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    0.3747   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.5910    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590   -1.7360    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    0.1422   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    1.2624    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335   -0.3802    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    0.8918   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -2.3588    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    0.7974   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    1.9175    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874   -1.0510    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    0.2211   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704    1.6851   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -0.7503   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -3.5651    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    1.5392    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    0.4466   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.8929   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -0.8345    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    0.5539    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.6158   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    2.0054   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    2.0703    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    0.7285    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.3713    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    2.3615    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.5416   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    1.4493    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -0.6259    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    1.6582   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -1.8242    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357    0.6175   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    2.6077    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -1.8075    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.4581   -2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7142    2.1953   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3459   -1.2718   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123   -4.0145    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -4.1264   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  2  0  0  0  0
 16 39  1  0  0  0  0
 17 24  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051167

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.12
11 -0.14
12 0.62
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.3
3 -0.48
36 0.15
37 0.15
38 0.15
39 0.15
4 0.3
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
7 0.27
8 0.27
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 24 hydrophobe
6 10 13 14 18 19 22 rings
6 11 15 16 20 21 23 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
07B12A1F00000001

> <PUBCHEM_MMFF94_ENERGY>
84.1753

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 14418143902583984370
105312 117 18334571322582852247
107951 10 17967253096046185723
10835480 77 18272081751876864840
11135609 201 9942935852230072486
11273773 46 18271536290713872094
11315181 36 17275384309082579832
11405975 8 18411417358089266352
11545043 162 18342739671231874202
11796584 16 18412827989027515010
12236239 1 17458347437521995901
12616971 3 16515953831559954696
12643181 29 18412261714885646030
12730499 353 14851891318688968320
12788726 201 17845091753419908984
12954195 1 18411415155383076763
13533116 47 17845374341552985830
13782708 43 17917146234044669399
13914758 101 15913051971728059161
14347332 77 18265897054425319895
14848160 23 15339113529206047372
14933364 13 15502381093151591076
15183329 4 18410011005539687604
15537594 2 17530961367732909266
15788980 27 17418095433736832744
17349148 13 13901912253644555352
17844677 252 18265618860650343704
19377110 9 10375871887606290044
19489759 90 17775566411980839097
19958102 18 18340204068774997108
200 152 13254794651137138353
21279426 13 18272375265403942518
21315764 119 18335144142339685590
2215653 11 18060701672049023612
23198884 109 18411135831757648653
23402539 116 18130782339632704305
23559900 14 18271800263656328888
2747138 104 9799396880048013444
3004659 81 17917711293248876488
3009799 131 16917062239929456504
3298306 158 18202001023489097230
4015057 19 17131541838539915145
4058900 60 18117837695229288369
4073 2 18339074995356554994
4325135 7 8430310251507129232
44062 13 18340769329215192518
5104073 3 18339919420007307392
5283173 99 17202771384210609729
559249 180 18408319986520726034
56616090 163 18410012117999494739
56616090 46 18341332197775062989
59755656 215 18270400486469266468
59755656 520 18409728448732085891
633830 44 16660360420107888280
70251023 43 17685218670286362963
7226269 152 18060140899248947969
8988823 20 14836112265941480704

> <PUBCHEM_SHAPE_MULTIPOLES>
478.08
16.24
2.4
1.48
14.47
2.61
0.04
-1.61
5.05
-4.16
-0.3
0.56
-0.39
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.884

> <PUBCHEM_SHAPE_VOLUME>
265

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
