250222
  -OEChem-05201302323D

 37 40  0     1  0  0  0  0  0999 V2000
    0.2019   -0.2194    2.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    2.8950   -1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    0.9034    0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    1.2331    0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -0.2142    0.7156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8827    0.1846    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    1.3864   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -1.5295    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    1.8565   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    1.0133    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -0.4571    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    1.9869   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -1.7006   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -2.5802    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    0.1277    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    1.3401   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    1.6985   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    0.4382    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -2.9280   -1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -3.8075    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -3.9813   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    1.7790   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    0.5752    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -1.3923    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    2.9251   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.6435    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -0.8962   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -2.4861    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   -0.3595    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    1.7781   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.1361   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -0.1059    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -3.0633   -2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -4.6283    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -4.9370   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930    2.2939   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    0.1465    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 22  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
250222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.68
10 0.12
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.16
23 0.16
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 0.87
6 -0.14
7 0.09
8 -0.14
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 4 acceptor
5 3 5 6 7 9 rings
6 4 10 17 18 22 23 rings
6 6 7 11 12 15 16 rings
6 8 13 14 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0003D16E00000001

> <PUBCHEM_MMFF94_ENERGY>
84.5053

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17981608478798137710
10871710 139 17325510180862549084
10906281 52 18042702610868586909
10930396 42 15319382079718099216
11101153 10 17183625941109838180
11421498 54 17845939520536314553
11578080 2 17341815882467652472
12156800 1 17905081327175536031
12553582 1 17474672132053230478
12592029 89 18336827481150234219
12715332 25 18411131429542433008
12788726 201 18051121790023637882
13083527 12 17760346821895283979
13149001 5 17630879593848979128
133893 2 17911813366262931995
13681431 1 17550948092138759247
15309172 13 18411419492477022089
15906896 17 18266739271399305166
16752209 62 18199456847733976566
16945 1 18043817695503920136
17138139 8 17556256818410038847
19591789 44 18408321081621101522
20197701 30 18342447119513420962
20602899 9 17988937656058122018
20739085 24 18118707442596130944
20905425 154 17682672922488770488
21033648 29 18198037258507214368
21524375 3 18410012147684237025
22033318 11 17042647621043046051
229495 10 16371825393162012778
23227448 37 18191309479979278468
23419403 2 17198030358817405927
23558518 356 17684083965411973432
23559900 14 17756977918024723961
25147074 1 17971183971091642488
2748010 2 18263662700388430562
298252 57 18408038515748935496
3060560 45 18338510833499760412
34934 24 18187645851596113240
3729539 64 17980787964499822886
5845 1 13066043598403749042
6138700 20 17979921506477333886
6438718 38 18126851718612108118
6669772 16 18341335492416451726
69090 78 18408885174199380008
7164475 11 17834114521675859300
7832392 63 18263644138136246432
81228 2 17906994528725569619
8272917 22 18196372512039734045
84936 31 17771336474858326135

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
6.2
4.13
1.4
0.81
4.83
-0.02
-5.36
-0.7
-1.46
1.73
-0.36
0.52
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.288

> <PUBCHEM_SHAPE_VOLUME>
234.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$