71201915
  -OEChem-04262401063D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.1984    3.4686   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    1.3534    0.4223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -0.6914   -1.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.6012   -0.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7970    1.7878    0.0318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6148    1.9644   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -0.4173   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    2.2976    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   -1.3901    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -0.3980   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    1.6406    0.5108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5863   -2.3438    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -1.3515   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.4132    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    2.2529    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062   -2.3244    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -0.7090    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    0.3719   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -1.8224    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -1.7637   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -2.9399   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.2120   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    1.9024    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    2.4344   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    2.2590   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    0.4224    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -1.4142    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559    0.3329   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    2.4053   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -3.1015    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449   -1.3399   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    1.5865    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    2.4717    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    3.1901    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129   -3.0676    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -0.7350    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    1.2147   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -2.7039    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -3.8197   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -2.7472   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490   -3.1602    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71201915

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
37
24
45
11
2
5
48
20
30
28
25
17
19
40
51
29
18
26
27
13
49
6
22
50
3
39
12
44
41
31
9
38
36
4
16
33
10
21
14
47
7
23
15
34
32
42
8
35
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.15
11 0.44
12 -0.15
13 -0.15
14 -0.14
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.73
20 0.17
21 0.14
22 0.1
23 0.1
24 0.1
25 0.1
26 0.37
27 0.15
28 0.15
3 -0.62
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.07
5 -0.1
6 -0.2
7 -0.03
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
043E747B00000001

> <PUBCHEM_MMFF94_ENERGY>
49.2989

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18412266142221845159
10968037 57 18343024363392446355
114674 6 18264763440477262490
12107183 9 18271541823127095753
12363563 72 18412548712409058071
12549972 3 17844505769763114209
12596602 18 16485009309293564107
12760667 363 18413108334190359223
13103583 49 17917168138356260531
13402501 40 18410013255739001987
13533116 47 18057885930308008611
13631057 29 18411143494395685334
13911882 115 18339357595251018632
13965767 371 12031517553252188176
14251731 5 18411419505298250082
14251764 30 18115887324573338803
14252887 29 18270112560183126209
14347424 109 17988646315779033401
14863182 85 18049440637072023812
14866123 147 18197221335100656569
15352361 1 18410011043856796055
15422964 175 18338223985646192881
15664445 248 17386847394711441908
17859628 70 18124034786896165521
17909252 39 18341055138494653618
193927 3 18273218577557398950
20403669 9 18413390925526380999
20693207 138 18335128787267424549
20775530 9 18334853905033903455
21279426 13 18263065683740984845
21713013 43 18113896026972701036
221357 26 18408887330067623914
221490 88 18413106135388545712
2215653 11 18336537309719434399
22182313 1 18267001990280208001
22950370 63 18410020944041087521
23379529 103 18341058419543829374
23559900 14 18334287682520916829
2871803 45 18260263070559725083
3004659 81 18040432179153961998
314173 41 18262799687029868945
329604 57 18408610253822765518
3421961 26 18342456001505886608
345986 75 17417821659562358803
38570 142 13900764428699807618
44062 13 18265049141754312223
5309563 4 18411983580945241799
5365585 94 18336274448292636467
5486654 36 18129949970364282952
6823239 73 18336256929178539176
8217 86 18411147930875499182
9709674 26 18337378439940203457

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
11.72
3.65
1.25
1.04
0.7
-0.18
-11.47
1.91
-0.64
-0.36
-0.53
0.17
2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.856

> <PUBCHEM_SHAPE_VOLUME>
232.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$