9419
  -OEChem-04252408573D

 43 45  0     0  0  0  0  0  0999 V2000
    0.1336   -2.3949   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.2635   -0.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    0.9907   -0.7508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.3065   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.5341   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    1.0637   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.6807   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -1.0210    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.2168   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.2995   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -1.3337   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.8279    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    3.0338    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.7544   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -0.3632    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -2.4824    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    3.1543    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    3.7611    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -1.5362    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -2.5953    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -1.8093    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -0.1100   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -1.3025   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.3717   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -0.3626    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -1.9583    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.4620    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    3.5425    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    2.3200   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    1.0898   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    2.4561   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    0.4533    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -3.3320    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    3.7115    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    4.7942    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -1.6146    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -3.5106    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -2.0838    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -2.7188    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -1.0719    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.1341   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.2843   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    0.7626    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  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 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
10
4
3
8
2
7
1
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.09
11 0.54
12 -0.15
13 -0.15
14 0.37
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.48
20 -0.15
21 0.27
22 0.27
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
5 0.3
6 0.12
7 0.1
8 0.27
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 cation
1 4 cation
6 6 7 12 13 17 18 rings
6 9 10 15 16 19 20 rings
7 2 3 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000024CB00000006

> <PUBCHEM_MMFF94_ENERGY>
110.8355

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18128262190109442829
1100329 8 18340211769551710297
11036077 51 17761490288244474802
11578080 2 17604970659034281020
11680986 33 18267291200545707773
12035758 1 18410860924017737329
12293681 160 17764564552863419893
12403259 226 18336261366333572543
12553582 1 18342172306537668062
12633257 1 18269294451060643627
12788726 201 18335714810412868522
13027679 85 18411980252176483533
13140716 1 18412829079416465009
13544592 271 18198616649140984159
14142880 1 17915750786284732225
14223421 5 17977099390349885659
14787075 74 18115594884586948658
14790565 3 17907303152112528289
15042514 8 18266463101112835010
15420108 30 17556868245073818694
16945 1 18195539103241527285
17780758 139 17972294263124476442
17804303 29 18336552697991182655
19591789 44 17546449341872623716
20510252 161 18267026063618978546
20600515 1 18335995163822639125
21029758 27 18412270561948121988
21033648 29 17418370285847963834
21041028 32 18341902912834384577
21339142 51 18337104579613253333
22182313 1 18266442368879033341
2297311 6 18341630187344398654
2334 1 18340485694022899965
23366157 5 17902232543818244396
23419403 2 18262783194366021973
23557571 272 18127987325550975022
23558518 356 17621317931701590222
23559900 14 18114176501132289285
2748010 2 18340475768364164901
352729 6 18268431226947659684
4409770 3 18189329087606684007
5104073 3 18409444753135925664
69474 34 18340777013323018595
7097593 13 17981605188678875282
7364860 26 18053390086642657009
81228 2 17841163159819664832
9981440 41 17910939254434759058

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
7.62
4.09
1.13
7.08
3.03
-0.1
-6.2
1.22
-0.56
1.21
-0.17
-0.01
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.753

> <PUBCHEM_SHAPE_VOLUME>
237.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$