46230862
  -OEChem-05122418033D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.6168    2.5989    0.1501 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -0.1263    0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    0.6968   -0.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.5005    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.0165    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -1.6236   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -0.0990    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -0.6308   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.0370    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    0.9760   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -0.0093    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.2306    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    1.1693   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813   -1.2733   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    1.1267   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -0.0946   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -1.8032   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -2.1655    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.9278    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.8082    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -2.6424   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -1.4017    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    0.6774   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.0540   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -0.8898   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207   -0.5888   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -0.7563    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.9786    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766    1.4847   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -2.1558    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    2.1266    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -2.2243   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    2.0444   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -0.1277   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46230862

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
25
38
43
15
18
39
35
30
41
24
11
44
49
12
48
16
20
29
31
27
2
5
46
42
34
19
33
21
23
37
28
36
40
9
26
4
13
45
47
7
14
32
22
3
10
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.38
10 0.5
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.66
29 0.37
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.3
5 0.3
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 donor
6 11 12 13 14 15 16 rings
6 2 3 4 6 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02C16D4E00000001

> <PUBCHEM_MMFF94_ENERGY>
30.0574

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17313097553435647956
11089746 13 16732977648563806948
11543360 7 18410294726646884314
12251169 10 9943805599121005659
12363563 72 16272210794925877242
12670546 177 18410012130609875814
12707595 3 16917064473422902050
13167823 11 18412826876098164126
14123260 362 16877667850581134169
1420 369 15052014576014502694
14252887 29 13758358856476893922
15188451 53 12679170609986603445
15375358 24 12396293747070272451
17834072 33 18334295387729006622
17870717 6 18202289082597444279
1813 80 14836128779473594512
18186145 218 17022908938906691896
193927 3 15985110733844155870
1986462 14 18131071510984587481
200 152 17846781805934162666
20300324 65 18408886239414605201
20325693 3 18412827971731211547
20432913 95 14189579636935234622
20645477 56 8862950489246102547
20645477 70 17131836482360692510
20671657 53 17203607103204583560
20693207 138 17703779362369914769
20871999 31 18412829079226216665
22094290 60 18413670218785987465
221357 26 18413106169194565009
22646028 1 16558752316906688930
23402655 69 18261399923308321108
235170 7 18060149729896699004
23557571 272 18271814509999396389
23559900 14 18343010120927523704
23596394 208 18272085019998148290
27216 239 13118004388118891169
312423 11 16200158732816428464
351380 3 15913333502486707518
4028521 119 17603580811891026477
42 15 11527954460493292482
4214541 1 18411420574840273184
5281201 14 18408892836663525212
59027123 10 18336833004784131640
633830 44 17458353992016298442
93112 12 18409167705716647698

> <PUBCHEM_SHAPE_MULTIPOLES>
323.16
11.85
1.91
1.15
3.78
0.77
0.05
-1.71
-4.91
-1.51
-0.11
-0.03
-0.03
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.084

> <PUBCHEM_SHAPE_VOLUME>
190.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$