7076399
    alatis_output_mol

 49 53  0     1  0  0  0  0  0999 V2000
   -3.4667   -0.8261    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354    2.2536    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    2.0795   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400    1.7461    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431    1.0727   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -1.5600   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -1.5287    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -1.7645   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -1.3117    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.6176   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299    0.2144   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    1.1496    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    0.9590    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.2589    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -0.3985   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    0.8709    0.2525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7850    0.6926   -0.2950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8296   -0.4071   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -0.6329    0.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8333   -0.1226    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -1.2986   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -0.3681   -1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    0.0569    0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.0127    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -0.9009    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -1.7494    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    2.7098    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    2.9582   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    2.9967   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    1.9536   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740    2.6846   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    1.9765    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    1.2943   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839    1.3551    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -2.4452   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -2.2400    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -2.0040   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -1.8420   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -2.7268   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -1.1560    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -2.2249    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -0.3418   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910   -1.6870   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314   -0.1150    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    1.2757   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    1.9049   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    1.5628    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    1.0409    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    0.6643   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  2  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
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  7 37  1  0  0  0  0
  8  6  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 20  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16 15  1  0  0  0  0
 16 48  1  0  0  0  0
 17  4  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18  5  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  2  0  0  0  0
 22 10  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7076399

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
11 0.45
12 0.06
13 -0.14
14 0.14
15 -0.28
16 -0.29
18 0.14
19 0.14
2 -0.56
20 0.56
22 0.28
23 0.28
3 -0.57
36 0.15
5 0.06
6 0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 2 20 22 23 rings
5 4 5 7 11 12 rings
6 13 15 18 19 20 21 rings
6 4 5 6 8 9 16 rings
6 6 8 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006BFA2F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.8541

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338504344717150584
10366900 7 18040432209286973939
10906281 52 18265627489698622577
11315181 36 18343585144129004969
11963148 33 18409160039243631770
12011746 2 18411133624196881405
12107183 9 17542214671231563673
12166972 35 17775003535463660585
12236239 1 17894911815439088158
12403259 415 18130497592048871177
12403814 3 17458341905751630205
12516196 113 18060135457572687432
12553582 1 18338222830294143850
12596602 18 16988841709017575155
12788726 201 18189330182444017480
13140716 1 18267583700560594592
13288520 33 18272089405128180245
13862211 1 18410288116623890658
14251764 18 18334576824715643337
14386348 63 18060142029056928950
14528608 73 18334859428725459900
14573314 32 17489592229594452620
14617045 38 18335424538926098755
14790565 3 18408891754179246964
15042514 8 18197216065350377167
15048467 5 17095525084392633087
15099037 51 18412263943292619189
15196674 1 18338231570389086971
15536298 74 18270958050254428968
15788980 27 18410858767421791324
1601671 61 18411136909672698316
17349148 13 17561365101850226853
17804303 29 18413106177953337113
17844677 252 18272938223794532104
1813 80 17603300453743112604
18222031 100 18343297080598206208
18681886 176 18342734152689418216
19141452 34 17918273190159805270
200 152 18130784564467370585
20028762 73 17988357199924303687
21033648 29 17346020213121214497
21033650 10 17825691970844939340
21267235 1 18411423938110869835
21279426 13 18269275647123940556
21421861 104 17679293079701050938
21641784 216 17749963163195435252
2215653 11 18059853939466761068
2297311 6 18272378555127176340
23175994 123 17275386512274104825
23402539 116 18343014488893101564
23536379 177 15719388430212564648
23557571 272 18272376343366634036
23559900 14 18200866365895888233
23569914 152 16762251844341281157
239999 70 18272651256050028108
2871803 45 18407760318328013466
296302 2 15647058165817637922
3004659 81 18334579049361224084
335352 9 18411133646183524925
34797466 226 17346044480219705916
34934 24 18335696105212836515
350125 39 18409728461010969397
3545911 37 18410011031456937521
4214541 1 18411697686510032265
4325135 7 18409731798965293892
4340502 62 16298394517353109753
4921388 177 15647346259734591273
5104073 3 18410289228893840217
542803 24 17240203226933187598
59755656 215 18412544292930363455
9709674 26 18193554699834020131

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
12.6
1.95
0.99
5.49
0.48
0.11
-1.42
-1.85
-1.06
-0.03
0.26
-0.23
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.539

> <PUBCHEM_SHAPE_VOLUME>
245.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

