68192357
  -OEChem-04252413453D

 54 56  0     1  0  0  0  0  0999 V2000
   -3.6289    2.8277    1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -1.7590    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    1.3856    0.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -0.6083   -1.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    1.4693    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    1.5334   -0.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1630    0.1873   -1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -0.4593   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7373    2.1376   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.6541   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.1860   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -1.3299    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -0.7834   -1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -1.9272    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   -2.2737    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.6118   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051    2.0493    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -2.2087    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -3.5324    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -3.4674    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -4.1292    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -1.5193    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292    1.7353    2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    0.1362   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.4281   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    2.4925   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    3.6753   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    2.6355    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    3.7565    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    2.2278   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740    0.3242   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852   -0.5079   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5796    1.4912   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7555    2.2869   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9012    3.1095   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    0.4870   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -1.5484    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.7690    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   -0.5648   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358   -2.5740    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.6028   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -4.0988    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -3.9526    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -5.1128    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630    2.1959    3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    2.1302    3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    0.6529    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314    0.3290   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654   -0.4852   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.4816   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    2.4188   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    4.5324   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    2.6471    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    4.6683    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  4 50  1  0  0  0  0
  5 25  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 33  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
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68192357

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
16 -0.15
17 0.57
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.54
23 0.06
24 0.44
25 0.17
26 -0.15
27 -0.15
28 0.16
29 -0.15
3 -0.73
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.62
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
6 0.3
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 15 16 18 19 20 21 rings
6 5 25 26 27 28 29 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0410886500000002

> <PUBCHEM_MMFF94_ENERGY>
78.0068

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18194107745904587096
10615611 76 17986400984180678089
11135609 201 18340772657841253843
11720765 8 18129107728359225630
11828422 8 17701234054009467144
12422481 6 17168134659285461180
12925494 130 18261107487364068277
13590594 115 17472422045673300186
13965767 371 17604972854422127014
14251740 57 9007062374703013646
14251764 75 18411422833987724705
14790565 3 18411420591940800235
15142526 21 18334575745867027571
15320291 9 17620470650461093928
15351339 4 18342167916564172785
16067690 210 17489040278900172945
16112460 7 18410856521460298984
16708801 149 18194954373831396256
16991981 162 17774722073435200591
17627616 140 18340485565242881833
1768 23 17773334356717194817
20715895 44 18337664313348371792
21033648 29 18187366592795783542
21223535 225 18130240285127584420
21307412 95 10014493188754551146
21585480 29 12252762507285982820
21591340 35 18411697704022087936
21774942 28 17775289353127379280
22122407 14 18192999210539991881
23398203 216 18121516896531242889
23569914 152 10158032091979069025
2748736 6 18337661018570645572
3680242 22 18187638112070047664
376196 1 18337110167973224174
393628 179 17557128808530921480
5104073 3 17967247606966997131
5951187 136 18342742888631923310
613672 6 11024104335238908510

> <PUBCHEM_SHAPE_MULTIPOLES>
570.12
16.2
5.43
1.74
2.1
0.6
0.64
-19.27
-0.34
-5.12
2.28
2.28
-0.93
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1218.593

> <PUBCHEM_SHAPE_VOLUME>
315.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$