60166330
  -OEChem-04242409553D

 64 67  0     0  0  0  0  0  0999 V2000
    5.2028    2.3872   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -4.3095    0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    1.1497    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -3.4692   -0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -2.1056   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    0.1914    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    2.5263    0.2297 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -2.2369    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   -0.7991   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -1.1184    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342    0.3254    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -3.1978    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    1.2375    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    3.5101   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -3.0216    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    4.6695   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    3.8639    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    3.1321   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -2.0655    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -3.8097   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.6857   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599    1.2289    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757    1.1429   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -1.8977    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -3.6418   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -1.1953   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -2.5103   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -0.0934   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352    0.1361    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    2.4329   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -1.0798    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    3.2614   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    3.0525    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8957    2.6557    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9974    2.3338    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288   -2.1812   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -3.2111    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -0.7149   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289   -0.7066   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -1.1651    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -1.2281    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    0.2778    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    1.2938   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229    4.9103   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    4.4008   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    5.5714   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    3.8592    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279    3.1983    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    4.8664    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9382    2.5045   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    2.6007   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192    4.0321   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -1.4574    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -4.5555   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -1.1570    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -4.2618   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -0.1834   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004    0.2159    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    2.7245   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599   -1.9415    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    4.3085   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413    2.7012    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    4.1445    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9743    2.0478   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 24  1  0  0  0  0
 19 53  1  0  0  0  0
 20 25  2  0  0  0  0
 20 54  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 23 30  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 31  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  3  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60166330

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
4
61
38
21
50
22
11
28
46
24
53
17
67
57
66
65
47
5
34
7
18
31
42
35
60
44
52
54
41
27
55
58
23
20
69
49
30
10
32
39
8
26
45
9
3
56
43
40
16
19
48
33
51
37
13
29
36
59
62
2
15
14
63
64
25
12
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.43
10 0.3
11 0.3
12 0.54
13 0.78
14 0.28
15 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 -0.15
24 -0.15
25 -0.15
26 0.09
27 0.4
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.3
33 0.46
34 -0.2
35 -0.18
4 -0.57
5 -0.66
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.15
64 0.18
7 0.05
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 35 hydrophobe
1 4 acceptor
1 7 cation
4 14 16 17 18 hydrophobe
5 7 22 23 30 32 rings
6 15 19 20 21 24 25 rings
6 22 23 26 28 29 31 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
039610BA00000001

> <PUBCHEM_MMFF94_ENERGY>
97.9588

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.839

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 18262805206395647900
10673678 19 18342743962236914843
10917259 69 18338802317085497620
10930396 42 17022904541578202801
11374522 155 18339082589181422801
11479125 193 18410296895611196393
11578821 258 17910112409872224905
11828042 163 18341058441841196172
12013929 29 18339928225165770884
12975358 362 18200048252341763001
13885169 86 18341332172321621009
13944108 23 18411986841436679968
14202776 33 17844239838120041095
14251764 75 18411982450961978860
14429114 114 18338510962723260472
14664723 55 18201165364391706161
14790565 3 18265049305575291278
15150948 74 18412259541216002241
15320467 1 17977381960575626396
155225 6 18412266125120512617
16067689 134 18337118959676392620
16126227 98 18413389835279855985
16728433 281 18265909128159073308
16758388 162 18116989992949258282
16990350 14 18410006668087026770
18393751 57 18260551070636685427
19053607 189 18340196501448914376
19302320 297 18336543803372291442
19304671 126 17989218022986459932
19309040 13 18202844340153675783
20058555 10 18409727395832387956
20691028 202 18341609338860831232
20766409 102 18338800126530129917
21987483 16 18041570118988584763
22033318 11 17968644013564444600
23516275 100 16976159082836488833
23569914 152 17844273765284549974
23569943 247 8718534023007455605
2748736 6 18339631335112824744
2838139 119 18410569613555869110
3388396 114 16756620734584708676
3418910 222 17972888234983000639
4258327 124 18272369751145793859
437795 171 18261663792872149724
437795 96 17969206859399590109
4408954 64 17030199603491606746
5364581 5 18334581226882944697
550186 72 17617096249670880362
5951187 136 18200320914018954894
59584819 99 16902162496624477313
6036956 94 17685781620029248820
6058803 2 18268124579121641878
6176135 31 18409722937704138944
6204607 403 17988371356796050545
636775 72 17837204150131417904
7970288 3 7818396275511263142
9849439 229 18408328782476487966

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
23.36
7.08
1.1
4.4
0.83
0.08
34.37
-3.56
-5.29
1.03
0.13
0.34
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.428

> <PUBCHEM_SHAPE_VOLUME>
375.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
