210326
 OpenBabel05082101313D

 61 63  0  0  1  0  0  0  0  0999 V2000
   -0.5527    1.6506   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    0.1194    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -2.9010    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    2.0761    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    0.1497   -0.5323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -1.1758   -0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.6787   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    0.4101   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    1.0309   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -0.8536   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -1.7691   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -1.7530    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152    1.2027    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -1.0911    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.6332    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -1.2458   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526    3.1731   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -0.2143    2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -1.4957   -2.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -0.8004    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.4128   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -1.1902    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    2.2502    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    4.2635   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    2.3577   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    3.8419    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -0.9957    3.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -2.9468   -2.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741   -1.3688    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    0.6415   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    2.0158   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -2.8238    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -1.7209   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.3439    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    2.0989    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930   -1.7509    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -0.9064    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.8214    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -0.3092    2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -0.8249   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -1.2527   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -0.6045    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -1.7168   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    4.8214   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    3.8373   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    4.9782   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    1.6218   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    1.8252   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    3.0075   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229    4.5090    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    3.0951    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    4.4354    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -2.0763    3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -0.7472    4.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -0.7567    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -3.6307   -2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -3.0960   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -3.2375   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847   -0.4142    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -1.7435    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572   -2.0961   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 28  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 29  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
210326

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 0.03
11 0.3
12 0.62
13 0.28
14 0.28
15 -0.14
16 -0.14
17 0.06
18 0.14
19 0.14
2 -0.56
20 -0.15
21 -0.15
22 -0.14
23 0.66
29 0.14
3 -0.57
4 -0.57
42 0.15
43 0.15
5 -0.49
6 -0.34
7 -0.01
8 0.18
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 27 hydrophobe
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
4 17 24 25 26 hydrophobe
5 5 6 7 8 12 rings
6 10 15 16 20 21 22 rings
7 2 5 6 9 11 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <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>
0003359600000004

>  <PUBCHEM_MMFF94_ENERGY>
95.5396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16541892105338872220
10675989 125 16460495237706961797
1100329 8 18409169900608628529
11421498 54 17459188478049320304
12236239 1 17241049803663482102
12422481 6 18051096407252274608
12553582 1 18188754068573588899
12741549 16 17774428391908169368
12788726 201 17971751073840089504
13140716 1 18408888456134558305
133893 2 18118142452612098885
13583140 156 17531791525029765747
14022347 108 18120384155241916719
140371 6 18200889374156518189
14713325 29 17840024040762718102
14787075 74 17676492739596330834
14955137 171 18334865982687324107
15324884 4 18058430072119936926
15664445 248 18340221695378737286
1601671 61 18343867727465526252
1813 80 18340498767655123804
20600515 1 18410855434432224058
20905425 154 18121224439338324540
21033648 29 17702365292133422913
21285901 2 17984986994382844335
22149856 69 16392661950179625261
23366157 5 18042688501378260717
23402539 116 18340760443081000590
23419403 2 17343475848889089024
23557571 272 18125444107789924054
23559900 14 18272661151190610695
3052486 1 18120940494808575021
3411729 13 18191871330157373145
3493558 16 17487911016154802656
350125 39 18335988636200459405
484985 159 15656299303900282082
5104073 3 18265630930315405283
5895379 119 17916045498277276569
6086070 43 18042382709166904941
81228 2 17910413704834531021

>  <PUBCHEM_SHAPE_MULTIPOLES>
563.37
7.61
4.13
2.29
6.24
4.9
-1.01
-3.2
-1.39
-1.82
1.6
-1.64
-1.2
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1190.53

>  <PUBCHEM_SHAPE_VOLUME>
317.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
