259812
  -OEChem-05062419343D

 34 36  0     1  0  0  0  0  0999 V2000
   -1.6889    0.0770    1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259   -2.4485   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    0.8161   -1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    2.2574    1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.9842    0.3395 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -1.5245    0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    1.3971   -0.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -3.2414    0.7363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    2.0942   -0.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    0.5623   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -1.1196    0.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8207   -1.3528   -0.9084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5876   -0.0688   -1.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8468    0.4474    0.2485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0708    1.9429    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    0.1747    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -1.9758    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -0.1819    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.8337   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    2.2947   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -1.9208    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -1.5964   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -0.2170   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -0.0934    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    2.2603   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    2.5095    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -2.5433   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    1.5979   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    3.2176    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -3.5248    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -3.9915    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    3.3151   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.3772   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    1.3174   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
259812

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 0.27
18 0.23
19 0.41
2 -0.68
20 0.47
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.88
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 donor
3 7 9 20 cation
4 5 6 8 17 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0003F6E40000000C

> <PUBCHEM_MMFF94_ENERGY>
48.5763

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.261

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18190471454317860936
10967382 1 18264205825052349376
10980938 120 18263085426692748880
11582403 64 12169089376122932427
11640471 11 17987807297769725721
12173636 292 18202559579769459143
12403260 363 18193264411637107008
12491281 212 18411140242314171016
12553582 1 17832418701100336130
13140716 1 18335979770997655186
13583140 156 15647601393751150108
14178342 30 18340752793606804234
14790565 3 18262534653821652460
15279307 12 18413389817482522311
15309172 13 18260546766166260020
15442244 35 18339640027778478658
15775835 57 18335136509649888071
16945 1 18191574264296007478
17844478 74 17241619329295937397
18186145 218 18409447016378072220
18219364 16 18113334198037593525
200 152 18197769106323155679
20510252 161 18051129495110109721
20645476 183 18201721700480229837
21501502 16 18335975432674360926
21524375 3 18114740550924795114
22094290 62 18267305326735004697
2334 1 18335415820184809226
23419403 2 15958457369491105079
23598291 2 18199457792753278607
238 59 17610012963413702854
25 1 18260829276346198474
2748010 2 18334299807424622258
350125 39 18190749815142529833
352729 6 17830172759769378370
474 4 18334577940478913849
63268167 104 18335692828084081256
6992083 37 18053370003766113923
74978 22 18412540977252235143
7832392 63 18341897355130684288
81228 2 17178277886122593514
90525 40 18059855064980385719

> <PUBCHEM_SHAPE_MULTIPOLES>
358.23
6.02
2.92
1.12
2.06
0.85
0.11
-2.5
0.03
-0.2
-0.46
-1.08
-0.22
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.774

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$