13080821
  -OEChem-04232408543D

 38 38  0     1  0  0  0  0  0999 V2000
    0.1871    2.7734    0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -1.1045    1.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -1.2494   -0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -0.2871   -0.6088 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -1.1348   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    0.8503    0.2766 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4111    1.6835   -0.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6265   -2.5803   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.6432   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.0427    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.6568    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    0.8960   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    0.2545    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    0.8348   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -0.4717    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.1088   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -0.5443   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.5853    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -0.8346   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    2.1192   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -2.6671   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -3.2530   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -2.9533   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939    0.0678   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.2275   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -1.4912   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -1.3496    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -1.8030    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -0.1462    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    1.3312    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    1.8651   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    2.6496    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    0.3130    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    1.3385   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.4825    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    0.0558   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.8241    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -1.3431    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13080821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
21
9
6
12
18
3
22
13
15
11
20
4
14
8
5
16
10
2
19
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
12 -0.14
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
19 0.36
2 -0.53
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
4 -0.9
5 0.27
6 0.27
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
4 5 8 9 10 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00C798F500000001

> <PUBCHEM_MMFF94_ENERGY>
60.7419

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18341052908920823310
11127187 94 17313109639869205579
11137873 295 18409728426735146495
11543360 7 16443356381343959926
11582403 64 16027237486791963869
12173636 292 11819278832548792529
12202030 40 18041000691089771945
12251169 10 14548734006204415758
12363563 72 18338793421020927502
12506688 2 18410015454772235426
12553582 1 18342181029341751030
12596599 1 17846225474420336887
12707595 3 18408319986588849514
13296908 3 18410287004116558788
14957384 54 15267064675073126571
15635459 17 18335138695846692498
16945 1 18267591397168810673
19766037 51 18262533523548213126
19862831 5 14129060304902378262
200 152 18342734109175242774
20201158 50 18333448733573808298
20279233 1 17894624893942796857
20281475 54 18339927004729491374
20361792 2 18273491264909969052
204376 136 17981877859558763352
20645477 70 18337946887156111471
20671657 53 18114457864793388292
20871999 31 17095523985244943821
21731516 1 18200599081754295700
22445834 79 17845937441281343669
2255824 54 18055350494500885008
22721475 48 18260269633274911023
22802520 49 17749387074704653533
23526113 38 18115014299033768353
23557571 272 16806453680814919901
23559900 14 17604138260492332424
3082319 5 15430036530699428130
33382 64 17983004846482767743
4921388 177 16153720803430264971
58051976 378 17749391515896016684
7097593 13 14620511165048749830
77492 1 17203331164556910661
81228 2 18051401873541837952
83771 10 18412268324148860996
90316 7 16558759996508681617
9709674 26 18114456850969966933

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
7.24
2.19
1.38
0.32
0.38
-0.2
-3.87
0.59
-1.3
-0.17
0.72
-0.25
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.063

> <PUBCHEM_SHAPE_VOLUME>
191.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$