9383
  -OEChem-05102419023D

 49 48  0     0  0  0  0  0  0999 V2000
   -3.1363    0.2334    0.3521 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3008    0.2103   -0.0349 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.6993    0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -0.9420    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -0.0941    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.6040   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -1.3538   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.5240   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    1.4991    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -0.1085    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921    1.4601    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -0.9298    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.3971   -1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -2.9275   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    1.6932   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    2.6419    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -1.1321    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -1.7975    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.1975    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    0.7594    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.4105   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    0.2909    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.2440   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -2.2029   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    0.8188   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -0.3800   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    1.3316    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    1.6846    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837   -0.4740    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.7824    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -0.8915    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.9261    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    2.1797    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    1.1528    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -0.5813    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -1.1678    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -1.8012   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    0.9685   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    0.9152   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -0.5837   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -2.7825   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -3.3469    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910   -3.7113   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    1.9214   -2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    1.4759   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    2.6142   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    3.5733    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    2.7829   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    2.5810    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
9383

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
16
55
62
43
50
41
10
53
1
24
59
30
11
33
44
7
49
31
2
47
9
56
26
34
46
8
32
54
52
19
27
35
45
29
5
42
28
22
38
67
25
63
65
4
3
39
61
12
37
51
20
48
36
60
64
40
15
17
6
58
21
18
14
66
57
23
68
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -1.01
10 0.5
11 0.5
12 0.5
13 0.5
14 0.27
2 -1.01
3 -0.81
4 0.5
5 0.5
6 0.27
7 0.27
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 cation
1 3 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000024A700000010

> <PUBCHEM_MMFF94_ENERGY>
65.3721

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14996286920013914200
10498660 4 18411979178397729649
11543360 7 15626216948556327520
11615756 56 18412826880329873212
122479 349 18335422425749623610
12363563 72 9583522035594185077
12403259 415 18334861610236627757
12507557 5 18408879620695779680
12596599 1 17846780719339384557
12596602 18 13984961596874883613
13081056 2 18409169921851200467
13544653 18 9007059067014043826
13583140 156 17967246498917799147
14123255 52 18409722976062951655
14178342 30 17753606043066216442
14252887 29 8358252653284919486
14289901 80 16805611390345994507
14957384 54 18188471575848124936
1741750 31 18342176730079617786
17834072 32 18410289207656360133
1798214 55 18411702105614642016
18186145 218 18272093807263858748
18219364 16 18409171017189479297
192875 21 18131344181473702336
19782 4 18261381243983926061
20233049 118 18334574621102183692
20281407 28 10809341161196648206
20281475 54 7853580105927943554
20432913 95 10881402040879191941
20449540 30 18413387623313461801
20621476 13 18410566293119011228
20645477 56 18268435796582106194
20671657 1 18411985719823039914
20871999 31 14979665590447852629
21250096 35 9079116643998508059
212847 35 18334018289635161308
21499 59 18342452625930734159
21524375 3 18408045095544374234
21713013 43 13542459869505947809
21864079 5 18201164256327125681
22485316 2 8574710182834635779
22749437 52 18410854377865514160
22926399 37 18343293744099934509
231179 274 18260545589382235162
23402539 116 17489585628366881842
23503958 25 18187090563231306349
23557571 272 17912937367968179414
351380 180 18411975845434289360
4028521 119 18413103965892081989
474 4 18342176614146740097
4921388 177 15482664706724410607
6333272 397 18413111683800548618
633830 44 17918005953068024797
7832392 63 18267305516161900020

> <PUBCHEM_SHAPE_MULTIPOLES>
314.33
9.41
2.53
1.19
1.15
0.3
-0.34
-4.37
-0.2
-0.79
-0.09
0.59
-0.39
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.691

> <PUBCHEM_SHAPE_VOLUME>
201

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$