8896048
  -OEChem-04242400323D

 36 38  0     0  0  0  0  0  0999 V2000
   -1.8544   -0.3721    2.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.2975   -2.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762   -0.0807   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -0.4073   -0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -0.6594   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -0.0257    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -0.0039   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -0.2904    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -0.2535   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.2377    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    0.1798    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    0.2249   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    0.3430    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.3587    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -1.2073   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    1.4321    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -1.0707   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516    0.0155   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913    0.4129    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899    0.4353   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    2.5659    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   -2.5374   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -1.6314   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    0.1632    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125    0.2427   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    1.3261    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    2.4003    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.9673   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230    0.5801    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205    0.6194   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    2.5584    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.4964    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083    2.5850   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -2.6559    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -2.6289   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -3.3673   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8896048

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
4
10
7
11
2
13
14
3
5
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
11 -0.15
12 -0.15
13 -0.05
14 -0.12
15 -0.12
16 -0.15
17 -0.15
18 0.54
19 -0.15
2 -0.57
20 -0.15
21 0.14
22 0.14
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.1
5 -0.52
6 0.09
7 0.09
8 0.54
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 8 9 rings
6 10 14 15 16 17 18 rings
6 6 7 11 12 19 20 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>
3

> <PUBCHEM_CONFORMER_ID>
0087BE3000000001

> <PUBCHEM_MMFF94_ENERGY>
57.5351

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17095802234923423548
10595046 47 18201435908723880597
10912923 1 17846497041086356087
11089746 13 17704071819931708488
11315181 36 16988560229698248706
12107183 9 17481439183196865266
12236239 1 17703789210603447047
12403259 415 17748824094527978391
12616971 3 18131064913819940334
12730499 353 18114184138191023826
13167372 99 18200599090218149721
13533116 47 17988642952629976378
14386348 63 17749111088796146578
15183329 4 17703791414138227189
17844677 252 18335703801725873668
200 152 18202561757159570609
20511986 3 17703777124934786880
20645477 56 17821725061197447623
20645477 70 18336825304272111062
21033648 29 17968642887175068037
21033650 10 16127281964166914208
21792961 116 17895197650472469958
22122407 14 18271260382020091337
2297311 6 16370730296549458215
2303208 19 17604159146417412747
23081809 10 17775846809347604035
23175994 123 18113903753962082501
23402539 116 15626500580092112225
23536379 177 18342737399642372387
23557571 272 17022901225192927348
23559900 14 16950283958172427938
239999 70 17603587439690065928
2838139 119 18197496226109461897
29717793 49 17346606270515847388
300161 21 17704067413189475080
3004659 81 17346604041369811598
345986 75 18057879148481035986
34797466 226 16805621252118868702
3545911 37 18040718073530376160
4073 2 18115030821741372714
5104073 3 18337665447072104026
542803 24 17847063293700809964
59755656 215 17240482468532504386
67856867 119 16916491670719831296
8272917 22 18343867697706860022

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
15.75
1.61
1.39
0.59
0.11
0
2.2
0
4.12
0
-2.35
-0.11
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.994

> <PUBCHEM_SHAPE_VOLUME>
230

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$