16212083
  -OEChem-04192420173D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.8697    1.7528    0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -2.1082    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    0.9851   -1.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.2287    0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -0.0200   -1.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.7990   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    0.4189   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427   -1.0932    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -0.0949   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.4885   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    1.8967   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.6786   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    1.7065   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -1.1008   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299   -0.1212    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    0.9097    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    0.8288    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -2.0880    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682   -0.9775    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.7553    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -1.3642   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    2.9059   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636   -1.7038   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    2.5708    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -1.8219   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    1.9358   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900   -0.1774    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003    1.5442    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    1.0783    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -1.5783   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -2.6799    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244   -2.7862   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -0.2469    1.8061 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.2113   -0.1460    0.0862 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -1.7166    0.9246 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  ISO  3  33   2  34   2  35   2
M  END
> <PUBCHEM_COMPOUND_CID>
16212083

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 0.56
17 -0.14
18 0.14
19 0.57
2 -0.57
20 0.06
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.37
3 -0.46
4 -0.55
5 -0.49
6 0.1
7 0.12
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 6 7 10 11 12 13 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
00F7607300000001

> <PUBCHEM_MMFF94_ENERGY>
80.2762

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16845570945940299466
106641 1 18271518793454120232
12236239 1 18412546543856833269
12403259 118 17560808731956034465
12507560 40 16917077607100648781
12596602 18 17989487411935418258
12670543 26 10737283529126299216
12670546 177 11818995179833732898
12839892 36 17775006799596893439
12892183 10 17346607313480548820
13103583 49 18341902852667698529
13288520 33 18186518791425121269
13533116 47 18338236084447174937
13675066 3 17060340699783006508
13862211 1 18113894945142329482
13914758 101 18410570657585895237
14251764 18 18342174501476484914
14341114 176 18272090517450817782
14341114 328 17988655133056591745
14739800 52 17201912859435809832
14849402 71 18058163007434277384
15183329 4 11963381938575618378
15188451 53 18272085037362951855
15209289 33 18408041801435995738
15880784 105 18261675969113976153
17780758 139 18272086089334280571
17844677 252 17894349973450437116
17857418 61 18408885139639181403
17862501 102 18413390946985048721
17870717 6 14923944548744321227
17959699 21 9223230745547981934
1813 80 18188220818662002276
18222031 100 17530961410535038420
19050596 39 18202289121273287565
190975 80 18334284393414381218
193927 3 17676214545874446294
19784866 240 18040718095395700447
19784866 34 11527951153284377708
200 152 18336262427221896365
20028762 73 18341048600884996574
20645477 56 14908177538626708756
20871999 31 14056996105236391405
21065198 48 18342464772140445177
21267235 1 18411698777822050646
21637258 2 17313377916711849250
22950370 63 18337113372044200508
23402539 116 18409165502477760281
23522609 53 18118435944960480540
23559900 14 14346081974528033071
25122255 55 17677343830500946651
26918003 58 18410575106797285477
2767999 5 11743835846498725938
2838139 119 10735876158174093082
2916195 48 12823296797252138359
300161 21 10665224869498534406
3286 77 18408604789965170364
351380 3 18260826003591921946
3737641 26 18193838137827751474
465052 167 18408605877156197382
5104073 3 18202286934976724601
542803 24 10735879460613144214
559249 180 18408602553099196027
636775 8 18265056826675755454

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
14.53
1.87
1.1
7.45
0.07
-0.07
8.91
-5.09
0.03
-0.07
-0.73
-0.12
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.016

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$