9571302
  -OEChem-05211316333D

 35 35  0     0  0  0  0  0  0999 V2000
   -0.4557    1.7535   -1.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -1.5704    0.4729 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9460   -0.8569    2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7237   -1.5857    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -2.1515   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    1.2257    0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.4278    0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -1.0057    0.9743 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1267   -0.0242    0.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    2.3574    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.5832   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    1.7537   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.6700    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    0.1133    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    0.4384   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -0.5196    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -0.1944   -2.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -0.6734   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    2.5055    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -1.3313   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417   -2.9155   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    3.4047    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    2.3582    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    1.2958    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    0.2456    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    0.7824   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -0.3143   -3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -1.1607   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    2.5794    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    2.1035    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    3.5239    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    0.5764    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226   -2.9788   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -3.6392    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -3.1339   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
9571302

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.12
11 0.12
12 0.57
13 0.33
14 -0.15
15 -0.15
16 0.13
17 -0.15
18 -0.15
19 0.06
2 -0.52
20 0.78
21 0.28
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.52
32 0.37
4 -0.43
5 -0.57
6 -0.55
7 -0.51
8 0.91
9 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 9 donor
6 11 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00920BE60000001D

> <PUBCHEM_MMFF94_ENERGY>
65.192

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10753850 27 18187361060735468355
11809386 21 18333450933229846027
12390115 104 14691418799226775168
12523318 42 18272366434666241689
12616971 3 17676784071122578676
12892183 10 16271658801439451801
13675066 3 17274821299147523460
14178342 30 18199475371964639653
1420 369 18342464785204422343
14251751 18 18342737416337003739
14251752 14 17676480619573317389
14848178 5 18408317783112585623
15188451 53 18411974758839224983
15342816 4 18334867133638540716
18186145 218 13551484656409478308
193927 3 18339093678226921771
200 152 16805613508187390500
20403669 9 18271813462233111071
20621476 91 18337658776850626072
20626108 58 18335423473658580476
20843269 155 18410570725467166995
21315763 87 16988566844333597863
21728266 224 18335699407968801681
21756936 100 11383821692974090444
23402539 116 16878513319489454300
23559900 14 17772208417876188556
270888 7 10159704594508403987
3004659 81 18336556009505647573
312425 54 17560252323116362395
351380 3 18334016116276461579
5104073 3 18131633382859448928
559249 180 18261392201073375513
56616090 89 18413107286107731609
59682541 52 14346335905900820323
602551 16 18342743987964078854
7471813 234 17531254924606189404
76465 3 18333449845886065341
7970288 3 18337670923050605875

> <PUBCHEM_SHAPE_MULTIPOLES>
382.9
14.37
2.78
1.5
3.84
0.07
-0.22
12.91
3.57
5.52
0.29
-2.58
0.04
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.138

> <PUBCHEM_SHAPE_VOLUME>
219.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$