9172544
  -OEChem-04192410033D

 56 60  0     0  0  0  0  0  0999 V2000
    2.8058    0.4093   -0.9145 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0641   -0.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.5676   -0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -1.1002    0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    3.4496   -0.3141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    0.3055   -2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.4612    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    0.7321   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -0.0442    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093    0.1158   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230    0.2754   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -0.4253   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -1.7837   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    1.4998   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -0.8246    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -2.0760    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867    1.6256    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    2.6905   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -2.8122   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -0.6986    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    0.1683    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975    0.5263    1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -3.4160    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -4.1425   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    1.2075    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -4.4445    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5884    1.0190    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    2.4329   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5248    2.0414    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707    3.2267    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    1.3852   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -0.7337   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.9665   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.3037    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -1.5036   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    1.7969   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    0.5955   -2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -0.7244    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    0.9643    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    0.7632   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -0.9132   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564   -1.7888    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869    2.5722    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721    2.5343   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    2.9067   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    3.5907   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -2.6116   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -1.5550    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296    0.6238    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -3.6790    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -4.9398   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -5.4805    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    0.0882    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    2.6556   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4240    1.9154    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9694    4.0552    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
9172544

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
72
95
32
61
51
77
125
82
71
53
31
64
39
96
41
121
90
92
78
124
89
45
40
134
116
126
69
115
73
122
133
94
85
80
74
114
119
111
84
98
79
102
88
49
59
44
68
66
63
28
62
57
105
113
131
36
26
22
117
110
106
60
118
34
112
54
108
33
75
47
103
97
23
87
48
123
109
101
76
104
120
67
99
25
56
86
100
24
15
21
65
70
10
12
132
55
52
5
130
107
8
30
46
38
127
17
83
14
42
35
91
19
6
4
13
29
128
1
58
129
93
37
9
81
43
7
3
16
11
18
27
50
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.96
10 0.65
11 -0.14
12 0.41
14 -0.14
15 -0.15
16 0.31
17 -0.15
18 0.14
19 -0.15
2 -0.84
20 -0.15
21 0.62
22 -0.15
23 -0.15
24 -0.15
26 -0.15
27 -0.15
28 0.16
29 -0.15
3 -0.62
30 0.16
31 0.45
4 -0.62
42 0.15
43 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 0.5
7 0.5
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 cation
1 1 donor
1 5 acceptor
3 2 3 12 cation
3 3 4 21 cation
6 1 2 6 7 8 9 rings
6 11 14 15 17 20 22 rings
6 13 16 19 23 24 26 rings
6 3 4 12 13 16 21 rings
6 5 25 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
008BF64000000002

> <PUBCHEM_MMFF94_ENERGY>
109.8897

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261119568801551985
10190206 1 18201986747908699679
10319926 262 18270391819357203744
10411042 1 17835241530276166615
10595046 47 18118121609736587590
10675989 125 17910120109787145689
10906281 52 17560816415045800625
11135609 201 17986967254624257409
11297750 10 17628062705926728315
11443803 9 18333725802826404427
11445158 3 14490487399325166678
12107183 9 18334571296881808370
12422481 6 17531527577345014294
12616971 3 17167861993677038334
12988421 55 18270690762303712113
13540713 5 17824837864768294180
14790565 3 18266745666879636209
15021287 119 17095241436231114301
15326921 28 18263913359392368217
15684973 49 18200858682220910607
15927050 60 18340770351856071167
16110190 28 18259703402066910268
16126227 98 18342745105093659969
16991971 28 8790300228898947417
16994733 274 16414922929430429393
19304671 126 17415288217802014037
20554085 129 18059283258894005955
21033648 29 18340215094146164121
21424621 283 18129952165456633097
21756936 100 18341608214201722879
21859007 373 17897720964242326652
23522609 53 17749969859508437484
23569943 247 16661740247308700018
255183 313 18261391126999210157
312425 54 18335132108147348754
3411729 13 18191588549716261731
3663271 9 18262794190199698240
4144715 1 18340211911754362824
5028188 123 18336556019235052276
5104073 3 18113898320981122184
5364581 5 18055064630378834872
5385378 56 18195256507895459395
563151 248 17967814933591943154
6009941 240 18273493481861920394
6058803 2 17753343246400707430
6698420 124 17845110484515935731
7226269 152 18059857238186416761
9981440 41 18335713689589700947

> <PUBCHEM_SHAPE_MULTIPOLES>
592.48
18.84
4.49
1.31
16.89
3.65
0.13
-16.62
-7.81
-8.49
0.07
1.82
-0.39
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1303.714

> <PUBCHEM_SHAPE_VOLUME>
310.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$