27833
  -OEChem-04182419033D

 35 36  0     1  0  0  0  0  0999 V2000
    1.2486   -1.5744    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.1565   -0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    2.6060    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    0.3481   -0.1667 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -0.9554   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3161    0.4248    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.6106   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -1.9133   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.7564   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    1.4918    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.5480   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.4683   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -2.7702    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    1.5437    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    0.5283    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -3.3740    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    2.2299   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    1.7049   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.7644   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -2.7479   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.4633   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    2.2976    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761   -1.3400   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -3.5275   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -2.5557   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    2.3781    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008    0.5696    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -4.2977    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -2.6702    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -3.5938    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    3.0222   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    2.6298    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508    2.5003   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    0.8977    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    1.2844   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27833

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 -0.15
11 -0.15
12 0.78
13 0.28
14 -0.15
15 -0.15
17 0.28
2 -0.43
20 0.15
21 0.15
22 0.15
23 0.15
26 0.15
27 0.15
3 -0.57
4 -0.48
5 0.72
6 0.12
7 0.03
8 -0.29
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings
6 6 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00006CB900000001

> <PUBCHEM_MMFF94_ENERGY>
50.4921

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.322

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18266763318915830097
10967382 1 18343588455786075869
11458722 379 18342464793536147580
11578080 2 17386843898602080398
12553582 1 17977101266950641066
12592029 89 18409453617173146184
12644460 14 18337403646907799539
12788726 201 17399792096051212522
13140716 1 17981048827711922249
14022349 108 18339085890934275648
15279307 12 18341049713169723463
15375462 189 18117285752559816666
15475509 35 17243893102594631953
15536298 74 18202290186519966924
16945 1 18269544100160683989
19784866 9 18409731768077453472
20510252 161 17693658525239825241
20600515 1 17477763481692201048
20645476 183 17755598374877740132
21501502 16 18342457002781613213
21524375 3 18269562791431426213
21650355 55 17325761479514861570
2334 1 18343584010579216581
23366157 5 18115032904926669638
23402539 116 17846217825284036301
23419403 2 17679572346726688404
23463225 33 18269273465544362771
23558518 356 17764025070515897172
23559900 14 17630050356049812646
25147074 1 18201432567803735895
2748010 2 16614493944588930549
305870 269 18409732880273341069
3759504 43 17970921183132255156
394222 165 18340496603128763632
43471831 8 18337104682776916386
474 4 18261397796888189564
5104073 3 18265916674558427009
59554788 191 17978217263010636749
6138700 20 18339654343785412262
7364860 26 18270970050377002406
81228 2 17189244432024484793
81539 233 18260831518171486068
90316 7 17472131774365703314
9709674 26 17623574555238887220

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
6.58
3.56
1.06
0.56
1.62
-0.1
-3.09
-0.57
3.93
-0.87
0.09
0.69
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.202

> <PUBCHEM_SHAPE_VOLUME>
195.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$