216456
  -OEChem-04262421253D

 34 37  0     0  0  0  0  0  0999 V2000
    2.8750   -2.0467    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -0.3079    0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.9334    0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.4414   -0.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    1.0878   -0.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    1.7579    0.2092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -1.1493   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -0.7642   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -0.4048    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    0.1069   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.8580    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -2.0324   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -0.8625    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -2.8371   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    0.1651    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.8736   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    0.0758    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -0.1732    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775    0.9985    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    1.6753   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    0.7301    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.9449   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    1.8120   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.7382    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -2.4867   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -3.8756   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626   -0.4176    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.8554   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -1.0146    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437    1.0798    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    2.2927   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    0.5923    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.7718   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    2.5289   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 22  2  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
216456

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.03
11 0.14
12 -0.14
13 0.57
14 0.38
15 -0.15
16 -0.15
17 0.4
18 -0.15
19 0.16
2 0.6
20 0.16
21 -0.15
22 0.16
23 -0.15
24 0.15
25 0.15
26 0.06
27 0.15
28 0.15
29 0.15
3 -0.71
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.58
5 -0.62
6 -0.62
7 -0.03
8 -0.06
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 3 7 9 11 rings
6 2 4 7 8 12 14 rings
6 5 17 18 21 22 23 rings
6 6 10 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
00034D8800000001

> <PUBCHEM_MMFF94_ENERGY>
69.3939

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040723575716019441
105312 117 18060703913621305199
10906281 52 17917444119653295249
11089746 13 17632849833092419720
12107183 9 18263632984196090314
12236239 1 18334856143312777354
12390115 104 18272663363151625779
12403814 3 17967524701081807807
12422481 6 17603863390669226996
12616971 3 18040707096179478162
12760667 363 9079116661626802765
12788726 201 17632019641388637936
13583140 156 16878492471675637695
13785724 45 17760642565028295482
14790565 3 18271251516964868905
1601671 61 18411980269440703264
18222031 100 11242258475812865659
18927931 339 10737276931650298849
200 152 9799692588862535435
20281389 69 18408038528655241336
204376 136 18413108330006265519
20511986 3 18339063982970847432
20715895 44 18337386041795077300
21150785 3 16487247798782351485
21236236 1 18341611568534680031
21304253 335 18260271841009784940
21421861 104 18041548141028806274
22079108 93 16950567709085731576
23402539 116 18201432606126132260
23559900 14 18131642179769868974
25147074 1 18340187653247052399
293599 30 18342177764897327417
300161 21 18272365382541438288
3004659 81 18342458106841844606
312425 54 15647053733622918217
335352 9 18411980239871726670
3472631 163 18341055211165966004
34934 24 18410569591711390746
350125 39 18341332314261581755
3759504 43 18334577970823591051
5104073 3 18261385711208830978
59682541 52 15840713959222972413
59755656 215 18271813372434268206
6034566 193 18191604127230042380
7226269 152 18060139846960809344
7495541 125 12324241689598831574
960060 61 15913335680299020076

> <PUBCHEM_SHAPE_MULTIPOLES>
442.55
13.82
2.43
1.03
3.96
1.21
-0.01
-10.01
-0.55
-0.54
0.66
-0.65
-0.21
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.956

> <PUBCHEM_SHAPE_VOLUME>
231

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$