71188819
  -OEChem-04242423563D

 40 41  0     1  0  0  0  0  0999 V2000
    2.5541   -0.2216    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    0.6737   -1.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    1.0727    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    1.9112   -1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -3.6819    0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -0.0629    0.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.7762   -0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -1.7638    0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    1.2918    0.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.9309    0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1427   -1.4360   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -0.5354   -1.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7710   -0.2879    0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5805    0.9746    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -0.4701    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    0.6823   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.2929   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.8403   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8945    1.1446    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -2.2700    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.7539    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4230   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -2.4673   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -0.9909   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185   -1.1570    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    1.8691    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    0.9548   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.8783   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.4446   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -0.0358   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -2.4869    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    0.3520    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    2.0795    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    1.8858    1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -2.0653   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -1.8246    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    2.7392   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309    2.0467    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    1.5712    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -3.9517    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71188819

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.54
12 0.28
13 0.28
14 0.28
15 -0.07
16 0.05
17 0.04
18 0.46
19 0.27
2 -0.68
20 0.65
28 0.15
29 0.4
3 -0.68
31 0.4
34 0.4
37 0.4
38 0.36
39 0.36
4 -0.68
40 0.4
5 -0.68
6 0.05
7 -0.57
8 -0.85
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043E415300000001

> <PUBCHEM_MMFF94_ENERGY>
34.9823

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.242

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18411704257973285393
11132069 177 18335420157901194756
11405975 8 18342457015672225394
11543360 7 16200136690896844397
12173636 292 18337390414324771525
12403814 3 17385444310958581277
13140716 1 18339359789552279129
13214271 11 18271235118900324190
13544592 145 18129113225009742902
13675066 3 17531525382553383104
14178342 30 18409445916492209826
14790565 3 18266473005413908325
15099037 37 18267860756301196754
15309172 13 18264774259958621577
15375358 24 18201994422071043624
16945 1 18337391547869050741
17980427 23 18115023138603809188
18186145 218 18199468770652542909
20279233 1 18202003213937702854
20510252 161 18199187278665203545
20645477 56 18410014312263364421
20645477 70 16845014515979303438
21501502 16 18189906498488202557
22224240 67 18341057329328427137
23227448 37 18335420200740403685
23557571 272 18342465888963629062
23558518 356 17972886036133402409
23559900 14 18341620283197137430
25147074 1 17969794166074992917
2748010 2 18269828886246086421
296302 2 17632573851146804084
3545911 37 18410578353702903510
495365 180 17346309341756383362
5104073 3 18340758321783635074
633830 44 17843400679225624765
7615 1 17531247313696858438
9709674 26 18343584023290181918

> <PUBCHEM_SHAPE_MULTIPOLES>
362.32
9.43
2.46
1.22
0.89
2.21
0.1
-3.46
-2.26
-2.93
-0.13
1.01
-0.36
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.813

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$