53232
    alatis_output_mol

 65 67  0     1  0  0  0  0  0999 V2000
    0.1332   -2.7504   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -0.2964    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -4.0670   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    3.6388   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -3.7395   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    3.5272   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    3.2389   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    0.4660   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    0.6396    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    1.8653    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    0.2199    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -0.4865   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9694   -0.1937    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    0.7942    1.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5732   -3.0439   -0.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0709    2.7668   -1.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7012    2.1800   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -1.0899   -0.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1826   -0.2777   -0.3533 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3206    1.3659   -0.5209 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9412    0.1007    1.0606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8818    0.3313    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    1.4649    0.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4288   -2.1296    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942   -2.3787   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382    0.7137    2.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -2.4733    1.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    0.4837    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.8703    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9971   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -2.2535   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.2805   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -0.6969   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -1.1244    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    0.1080   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -4.7245    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -4.6955   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -3.5712   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    3.2103    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    4.6305   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    3.7875    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -4.3934   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -4.3774   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    4.3477   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    3.8248   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.4393   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -0.0790   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.3512    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    1.1785    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.4064   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.9297    2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.6851    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -1.1465   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.4705   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    0.6844   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812   -0.7428    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    1.2528    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -2.4412   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    2.6217   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030   -1.2200   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -1.2464    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.7695   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.2380    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.0966    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840   -2.9314   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  1  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  2  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 19  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9  8  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 14  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 18  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 22  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 14 57  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15 58  1  0  0  0  0
 16  4  1  0  0  0  0
 16  6  1  0  0  0  0
 16 59  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  2  0  0  0  0
 18 13  1  0  0  0  0
 18 60  1  0  0  0  0
 19 12  1  0  0  0  0
 19 61  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 20 62  1  0  0  0  0
 21 11  1  0  0  0  0
 21 63  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 64  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 25 65  1  0  0  0  0
 26 22  2  0  0  0  0
 27 24  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53232

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
36
26
5
11
25
6
15
30
12
23
38
34
8
28
27
16
35
2
24
37
13
29
32
31
22
39
18
4
7
17
21
14
19
10
33
3
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
11 -0.14
13 0.14
14 -0.29
16 -0.29
17 -0.15
19 0.28
2 -0.43
22 0.28
23 0.66
24 0.06
25 0.06
26 0.66
3 -0.68
39 0.15
4 -0.57
42 0.15
43 0.15
5 -0.57
59 0.4
6 0.14
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 28 hydrophobe
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 2 19 21 22 24 26 rings
6 6 7 9 11 16 17 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0000CFF000000001

> <PUBCHEM_MMFF94_ENERGY>
54.5912

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18049151474203865748
11421498 54 18201165424416046009
11595378 159 17346601863784586209
12107183 9 17840599093759848585
12156800 1 13466794623409454878
12236239 1 18271807986181651937
12422481 6 18127412254994395049
12553582 1 18335422348260734213
12596602 18 17775001353551799889
12633257 1 18114459062999710371
12778500 126 17203059477799806768
13140716 1 18192418895880481040
13533116 47 18273492382524657939
1361 2 18410853299934224491
13690498 29 17903930950492932334
14790565 3 18195528314310715940
14840074 17 18410570716866137404
14863182 85 18408886252594692206
15081414 286 18407762521066026545
15250474 111 18125713729037414015
15324884 4 17264374693718271930
15664445 248 18335434460654513604
15927050 60 17544195343241742868
1813 80 18261399888669014557
18681886 176 18194394713785805712
19301679 30 18336833005364556145
1979834 28 18411974780266537056
20028762 73 18341047527616925878
20101258 96 17978238153393928407
20645477 70 17969211399401196901
20739085 24 18340770355696487271
20775438 99 17399186960306544725
20775530 9 18123468276552057678
21033648 144 17825659225850965109
21197605 99 18046629181460509035
21421861 104 18128835061579151441
25222932 49 17676764374645367563
255183 313 18054475223953747898
3060560 45 18336265751632344964
338550 245 18196930182908727766
3633792 109 18339913850204759935
3737641 26 18270399382683880630
460360 51 18262803961029185893
6287921 2 18200879461219336503

> <PUBCHEM_SHAPE_MULTIPOLES>
567.46
11.47
4.97
1.59
16.57
1.7
0.47
3.79
3.69
-5.21
-2.51
0.56
-0.13
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1172.375

> <PUBCHEM_SHAPE_VOLUME>
320.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

