53700425
  -OEChem-04252410343D

 32 32  0     0  0  0  0  0  0999 V2000
    6.0350    1.0775    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -2.0842   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275   -0.1666    0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758    1.7675    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -0.4286   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -1.2699    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    0.9189   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    0.5836   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -0.7638    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    1.4250   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.9636   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -0.2183   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.8740   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    0.0754    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    0.1620    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -0.3918   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    0.5567    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366    0.5941    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -2.3224    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055    1.6063   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -1.4722    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    2.4744   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -2.0441   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.8576    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.1335    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182    0.7239    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687   -0.6323   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   -0.2347    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.4478   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3798   -0.0994    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6044    1.2995   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5802    1.1217    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  3  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  3  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
53700425

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.54
14 -0.14
15 0.28
16 -0.14
17 0.71
18 0.28
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.43
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0333674900000001

> <PUBCHEM_MMFF94_ENERGY>
54.3736

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18187083957903440036
10688039 33 17313100826238093132
11089746 13 18202278134768023964
11724838 91 18335983155531981015
117890 112 18413671300885598312
12236239 1 18342736338754055094
12714333 28 17132115749049064215
13167372 99 18340207384479381945
13533116 47 17703791362699060742
13668630 136 8286203859302951057
13785724 45 17689995631186369906
14123256 10 16487256564762759697
1420 363 8070028869638949040
14251764 18 18334010605395356327
14251764 46 18411981360066698410
14933364 13 18410577275550119513
15048467 5 18412825793581496744
15690457 1 12468644950085298113
15716309 27 13045943512161557249
17834076 25 18131350812618071426
18006028 8 11602821311504881215
20157964 124 18341051835258425879
20281389 69 18333729117581560836
20767249 213 18412263943482562083
21150785 3 15410892976782282601
21267235 1 18261392196978868154
212847 35 18342455941344501072
220451 1 16558747902086653471
22224240 67 15430036582144064617
23035841 295 9295287244812224541
23402539 116 18201715180176588430
23402655 69 18412543245443392878
246663 6 14056997197039007272
300161 21 18201997746465563902
335352 9 18410294727195465230
351380 3 8214141841786142801
3545911 37 18410575093263569518
4073 2 17967820495754264386
42788 4 18410575076426663143
4325135 7 18273492391135393143
5104073 3 18042117834001377768
542803 24 18201717357756753175
54446538 1 18408604760364655253
59755656 215 18342464708111438622
59755656 520 17603863438035478635
8209 1 18411136939399846252
8272917 22 18411702054629357798

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
19.24
1.45
0.63
13.55
0.08
0
-6.42
2.03
-0.1
-0.05
-0.12
-0.01
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.288

> <PUBCHEM_SHAPE_VOLUME>
199.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$