155213655
  -OEChem-04242409543D

 69 73  0     0  0  0  0  0  0999 V2000
   -5.4571   -0.2965    0.6517 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    2.5639    4.4984 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -2.2563   -4.1311 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -1.0483   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    0.1040    2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -4.2915    0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    2.4552   -1.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846    1.0461   -0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028    2.5622   -1.7488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702    1.4846   -1.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    2.9568   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    1.7447   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    1.8144    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    0.5534   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334    0.9967   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    3.5551   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.7149   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    3.9451   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    1.2047    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -0.0721   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    2.7862   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    1.8285    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.4109    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    0.5825   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    2.4577    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -1.4646   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    0.8702    3.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -0.1553   -3.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404    2.9171    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -2.2025   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    2.1234    3.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -1.5478   -3.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -1.5034    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -2.4891   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -1.4546    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -3.4259   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -2.3914    1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -3.3770    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -3.8728    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -4.6118    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032   -5.2173    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    3.4593    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    3.6923   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    2.4265   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    1.3577   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.2496    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    1.1559    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    0.0642   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.1880   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    4.4260   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    3.2418   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    4.3389   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    4.7571   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.6535    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -0.5678    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442    1.6672   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    3.0885    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -1.9884   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    0.2525    4.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040    0.3540   -4.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    3.8926    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -3.2866   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -2.5397   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -0.6942    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -4.1899   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -2.3332    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -2.8041    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -4.0652    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -5.7526    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 33  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  1  0  0  0  0
 24 56  1  0  0  0  0
 25 29  2  0  0  0  0
 25 57  1  0  0  0  0
 26 30  2  0  0  0  0
 26 58  1  0  0  0  0
 27 31  2  0  0  0  0
 27 59  1  0  0  0  0
 28 32  2  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 63  1  0  0  0  0
 35 37  2  0  0  0  0
 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 65  1  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 39 40  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 40 41  3  0  0  0  0
 41 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213655

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 1.29
10 -0.42
11 0.27
12 0.27
13 0.14
14 0.14
15 -0.28
16 0.27
17 -0.06
18 0.18
19 0.03
2 -0.19
20 0.03
21 0.05
22 -0.3
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.19
30 -0.15
31 0.19
32 0.19
33 -0.01
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.08
39 0.48
4 -0.65
40 -0.2
41 -0.18
5 -0.65
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
69 0.18
7 -0.81
8 0.58
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 41 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 cation
5 8 9 10 21 22 rings
6 19 23 25 27 29 31 rings
6 20 24 26 28 30 32 rings
6 33 34 35 36 37 38 rings
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
09405F5700000001

> <PUBCHEM_MMFF94_ENERGY>
106.8849

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 125 16410392116579353999
10462674 296 17476661130933593294
10794284 68 17398666187818880984
12422481 6 17751056085920892107
14040221 299 18127409166533504176
14932702 115 18192736469973159102
14950920 106 16917076529702511485
15001296 14 17751943516543083983
15297060 5 18118987813966258677
15320294 125 17314763322331327411
15328829 1 16732982055337688492
15629462 23 16910618921802970374
15968369 26 17898553307392102573
161222 619 18057590148347667104
17627616 140 17969795077225647359
17809404 112 17701549634398828259
17913733 40 17417236758374576040
20764821 26 18260540092019703959
22121540 332 17983869062478969476
238918 7 18337377297389154395
244849 19 18131350804265838684
24941158 1 17489586766849797666
25223398 141 17896873266815880036
354706 35 17326886778553557703
3882209 13 17259319589755975079
437795 70 18337410304397843455
44880168 125 18268451130048142719
45266715 3 18265869468203162943
469060 322 17271421806689147741
508180 173 18122639261828031818
508706 21 18263656211189439703
5171179 24 18049708638725524427
5265222 85 17970375756529162957
550186 83 17604436322390303302
57527358 35 16845583028089699235
613672 6 18121497118818488639
9961470 85 18118662350414192729

> <PUBCHEM_SHAPE_MULTIPOLES>
795.53
13.46
6.39
3.85
8.2
5.86
0.72
-2.94
0.24
1.77
0.75
-9.23
-1.2
6.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1705.76

> <PUBCHEM_SHAPE_VOLUME>
444.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
