3035253
  -OEChem-10101916423D

 38 40  0     1  0  0  0  0  0999 V2000
    1.9908   -1.0089    1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.7360   -0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   -0.2448   -0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    0.0878   -0.4725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2034    0.9280   -0.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3525   -1.2394    0.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2290   -0.0263    0.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3894   -0.7835    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    0.8965    0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2492   -1.9869   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -1.1513   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    2.1915    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    2.3342    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300   -0.2323    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -1.1855    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    0.6847   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -0.0720   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.2013   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -1.8517    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    0.4709    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -0.1480    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -1.6177    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.5993    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.0044   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -2.0543   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -0.7710   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832   -1.7611   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    2.0915    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    3.0662   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    2.7671   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    2.9820    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    1.2994   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -1.8460    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -0.6230    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -1.7895   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    0.5444   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481    1.7122   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    0.5026   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3035253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
26
37
28
40
12
39
24
29
8
10
22
33
36
23
3
27
25
30
20
16
11
5
18
21
9
6
32
4
34
15
38
19
14
35
31
2
17
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.69
15 0.3
16 0.3
2 -0.73
3 -0.66
32 0.37
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
5 4 5 9 12 13 rings
7 4 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
002E507500000001

> <PUBCHEM_MMFF94_ENERGY>
50.5929

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.362

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340207393153900878
11127187 94 18410283723083155437
11578080 2 17970318547544616444
12553582 1 18411982506823200346
13024252 1 17749109980952988529
13296908 3 18272081725637127128
14115302 16 17822579403244125783
15279307 12 18118685422403559122
15375462 189 18334015003404931530
15669948 3 18411133615100427406
16752209 62 18338784629343957941
16945 1 18343293752505083865
17804303 29 18131353029000622273
18186145 218 16515405175115119914
19422 9 18334581213750142142
19862831 5 17967809449039881998
200 152 18259700103695381802
20279233 1 17632292337873843718
20281407 28 18201721768941211296
20361792 2 18270674389239325165
20645476 183 17677047945655171547
20645477 70 17764010764486483631
20871998 184 18271808986528827621
20871999 31 18334851723469864957
21296965 67 18341044237624400209
21634736 98 18336552728351327092
22094290 60 18343026579627044180
2306618 200 17917151598141837025
23402539 116 18342166743958511615
23557571 272 18059860550170671384
23559900 14 18342448228263959784
23598291 2 17896886456834161844
2748010 2 18122892390336235545
3286 77 16558459898353314755
3312278 4 18187087273264855891
465052 167 18268156538278505855
559249 180 18045495314557571978
57096353 35 18187936105263917940
603831 33 18334011713971652926
67856867 119 18261671576038113580
7364860 26 17912359033073047985
90525 40 18337953372546412518
9709674 26 18339648845684395766

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.29
2.08
1.03
8.51
0.72
0.01
-2.7
-1.13
-1.13
-0.01
0.1
-0.19
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.034

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$