85875
  -OEChem-06192615443D

 34 34  0     1  0  0  0  0  0999 V2000
   -1.2221   -2.2433    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    1.4543   -0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.8485    0.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.3837   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    0.9583    0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4721   -0.0312   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -1.3227    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.9022   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    2.4272    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -0.7610    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    0.5351   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -1.6899    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -1.1710    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -3.0451   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    2.7548   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -0.4772   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    1.1092   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.3813    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    1.8913   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.8259    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    3.0471   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.5483    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -2.7024    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.1262    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.3524   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -1.0661   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739   -0.5519    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -2.2153    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -3.4812   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -2.4595   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -3.8560   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    2.7288   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    3.3547   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    3.2518    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
85875

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.14
11 0.08
12 -0.15
13 0.14
14 0.28
15 0.28
19 0.15
2 -0.36
23 0.15
24 0.36
25 0.36
3 -0.99
4 0.14
5 0.27
6 -0.14
7 0.08
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00014F730000000F

> <PUBCHEM_MMFF94_ENERGY>
51.2462

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18044672918203276737
12251169 10 18335699408084826698
13140716 1 18335132129120921290
13380535 21 18261962950265133820
13538477 17 18411134779036571140
14178342 30 18267281249555032314
14617773 55 18268138945364194831
14790565 3 18193288386419535684
15309172 13 18265046934141284163
15442244 35 18409443683277890938
15490181 8 18342462495638882471
15906896 17 18130781296034610751
16945 1 18263070042425979566
193761 8 18264487450374202742
20510252 161 17690567802602782912
20671657 1 18335709342719040476
21501502 16 18264483052380458670
21524375 3 18409732828902512537
22094290 62 18409449163540083608
2334 1 18191019213024800830
23419403 2 15959682440082165594
23557571 272 17773590718840744650
23558518 356 17827648263944512660
23559900 14 18342186575125680044
25147074 1 18189325926705945686
2748010 2 18262514922329827238
305870 269 17982449296034602387
3060560 45 18124310515280344583
352729 6 18341895195036726855
353137 74 17756696799736118078
6333272 397 18410296891431889649
74978 22 18410857672400296774
7832392 63 18410011057221460036
81228 2 18048035469426341275

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.27
3.21
0.87
1.04
0.46
-0.03
-2.19
0.9
0.21
-0.5
0.05
0.03
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.151

> <PUBCHEM_SHAPE_VOLUME>
173.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
