67997550
  -OEChem-04162417323D

 34 35  0     0  0  0  0  0  0999 V2000
   -7.1195   -0.2510   -0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -1.6053    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    0.5513   -0.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.0479    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -0.4559   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.9308   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773    1.3101    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    0.3478   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    0.9022   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -0.5431    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    1.7850    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -1.4002   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    1.4257   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -0.9315    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    0.2123    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.4051    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.2243   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -1.1328    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -0.0550   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -1.9915   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    2.0314    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    1.2844   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -1.6122    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    2.8415    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482   -1.8449    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -2.2030   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471   -0.8904   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243    1.5157   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    2.4276   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.8146    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.2766   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222    2.0677   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -2.1339    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3000   -1.1943    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  3  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67997550

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
9
13
5
10
12
7
16
15
3
2
14
8
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 -0.18
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.14
16 0.62
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.37
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 0.03
5 -0.14
6 -0.15
7 -0.15
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 donor
6 4 5 6 7 9 11 rings
6 8 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
040D8F6E00000001

> <PUBCHEM_MMFF94_ENERGY>
55.7213

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412824698354254273
10968037 39 18334574655825711047
11287383 113 18412263951930026450
11315181 36 18342178873737595585
11524674 6 16200432498849478727
11719270 70 18060416881416368950
12107183 9 17616529562599228144
12166972 35 18408608071478803700
12236239 1 18202565081174269649
12616971 3 17489580186643558460
12730499 353 18408889529586550450
12916748 109 18408604755589419216
13167372 99 18130793317384373520
13533116 47 13542197052384065060
1420 363 18261115183597289931
14251764 18 18260261963454980392
14251764 46 18410572881344856066
14341114 176 18410296929706988384
14528608 73 18408321098890485530
14933364 13 18410013238579803061
15183329 4 18411984628943064314
15716309 27 18131069342485012967
15778101 99 18339925901509036913
17834072 33 18342737433764798870
17834076 25 16660363679539549499
17844677 252 18412832373550989728
19489759 90 17748544840460907177
20281389 69 18333729117491883504
20645477 70 18272938194246550350
21267235 1 18410580577926257001
21315763 28 18411980251980953839
220451 1 14562530690947308560
221357 26 18413388722588037568
22224240 67 13767929048518827912
23035841 295 18341895186536151283
23402539 116 18342734126486974421
23536379 177 18342176656906528410
23559900 14 18340200898799105841
29717793 49 17632865205175867804
300161 21 17676198066174673883
3004659 81 18408604747795731936
3014965 18 18411417268285388470
328311 84 18408611352648779386
335352 9 18410858751202362574
34797466 226 17989213667477924772
3545911 37 18334295362011911171
4073 2 18041002899046263122
4214541 1 18410573989451719185
42788 4 18410573985156738880
4325135 7 18343017805219757927
5104073 3 18335420157806172096
542803 24 18410854369222351336
54446538 1 18342457027918823648
59755656 215 18334016051741448446
59755656 520 17967529086497280643

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
19.18
1.55
0.64
2.63
0.21
0.01
-0.41
1.52
-0.85
-0.01
-0.11
0
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.789

> <PUBCHEM_SHAPE_VOLUME>
208

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$