5983
  -OEChem-05102423473D

 41 43  0     1  0  0  0  0  0999 V2000
    3.1345    0.3073    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -0.4833   -1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -0.7827   -1.0070 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2173    1.3840   -0.0244 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.1194   -0.5333    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.8243    0.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8316    0.0562    0.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7270   -2.1532    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    0.0030    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.1754   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    1.2620    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.0151    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063   -0.5012   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -0.3389    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    2.4926   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    2.2048   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    0.6090    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    1.8731    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.2630   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   -1.1217   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    0.1605    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -3.0215    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -2.1858   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -2.8619   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -2.4828    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -1.5973    2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.0537    2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.5450    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -1.1477   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    0.5293   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -0.6551   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -1.3185    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    3.4480   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    2.4428   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    2.4870   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    3.1905   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    2.6089   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.3054    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -2.0533   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -0.4268   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913   -1.3233   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5983

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
26
8
35
19
34
21
12
24
11
13
10
27
32
29
22
7
17
9
6
18
31
28
25
33
16
23
14
20
15
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 0.27
11 0.1
13 0.27
14 -0.15
15 0.37
16 -0.15
17 0.08
18 -0.15
19 0.78
2 -0.57
20 0.3
3 -0.81
32 0.15
36 0.15
37 0.15
38 0.37
4 -0.84
5 -0.73
6 0.14
7 0.64
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0000175F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.0844

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.949

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17677907724919703571
10968037 57 18131077055703184926
11046707 91 18273500074383615698
11315181 36 18060421275415202272
11578080 2 17559378361891393097
12363563 72 18412269466815747062
12553582 1 18334012800387434722
12892183 10 14404913453481216534
12916754 54 18131069393449529633
12954195 1 18271516491225653013
13288520 33 18202284697462072190
13583140 156 14692293902385739554
14790565 3 17620760483401789464
14911166 2 18187356645187197961
15163728 17 16082756025498590287
16752209 62 18261943081435218849
16945 1 18262502780625924233
17870717 6 18412549786309332758
18186145 218 17823676733582143495
18927931 339 18337124384377712478
19141452 34 18131079229004005491
19784866 240 17917996113393005839
19862831 5 17748820847648779498
200 152 16988839501372684047
20374829 77 18413384341473222414
20645476 183 17240771631342256737
20871999 31 18333730191397069116
21033648 29 12757442687089909974
21069387 34 17917427696019907399
21267235 1 18410013273672777423
21637258 2 16271630278962507783
22079108 93 10809341127037110231
22182313 1 17679869485444144785
23379529 103 18125437763754833175
23402539 116 18187650163837691300
23403322 49 18343022181612330990
23557571 272 18272090466111806820
23559900 14 18269262612215149864
2748010 2 17827075418233551841
3286 77 16917064511834982010
3759504 43 17241050899127867873
474 4 11241971499157524910
4921388 177 17168159943826757538
559249 180 18116146667657139954
59755656 520 17915183412673992009
9709674 26 18265327502732293361

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
9.23
2.29
1.35
13.41
0.75
0.35
-4.01
-4.34
-1.69
-0.3
-0.72
-0.49
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.629

> <PUBCHEM_SHAPE_VOLUME>
216.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$