14657397
  -OEChem-03252311203D

 42 44  0     1  0  0  0  0  0999 V2000
   -1.7959   -1.2039    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    1.4029    0.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953    0.5014    0.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0689   -0.4998   -0.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7751    0.6042   -0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5424   -0.2751   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    1.1285    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    2.1004   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    1.1529   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -0.9128    0.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4382   -1.8604   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -1.8364   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    2.3745    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -1.1851    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.2339   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -1.2575   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    0.0384    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.1496   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    1.0895    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    1.9155   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.4982    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    2.0620   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    3.1488   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    1.6528   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.4456   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.2144    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -2.5970   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -1.6220   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.8701   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    3.0216    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    1.8434    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    3.0275    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -1.2152    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -2.2150    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -0.8601    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562    0.1341   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -1.2300   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    0.4252   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -2.3104    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -0.6722    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -1.0622   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186   -0.6550    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  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
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14657397

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
10 0.28
42 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_CONFORMER_ID>
00DFA77500000003

> <PUBCHEM_MMFF94_ENERGY>
58.0239

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.842

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18340780255722438627
10863032 1 17676478415595626991
11086676 242 18339372936504830978
11206711 2 18409166593219956390
12138202 97 17970054548567364405
12423570 1 11802715441036668685
13024252 1 14996578260620330485
13027679 85 18200594838094907881
13172582 1 18271248338456551610
13299463 15 18334295353253210652
144361 1 18335136492485881905
14614273 12 18261957319225424820
14761567 1 18125143957794386580
14817 1 13487007417813974633
15490181 8 17836364848241889286
15775835 57 18115031788282742964
15848700 24 18271237322034197343
15852999 172 17688561910951147932
15881359 60 18057861671562801790
16945 1 18270394962809150569
17844478 74 18334582377169451023
19868273 325 18410016562968646052
20510252 161 18273495654635350152
20511035 2 17762902465054523511
21501502 16 18262519165430461386
22721475 48 18412266142141846750
2334 1 18269547419758960084
23419403 2 15473876404319696703
23559900 14 17699010588238341326
25 1 17762045550006326989
2748010 2 18340755044111690124
3286 77 16272212998286693974
353137 74 18189346821647987988
427121 178 16553167760200516537
5084963 1 18114462262707920112
63268167 104 18054509381053374219
7364860 26 17553203615699418817
81228 2 18337116674225373721

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.46
2.35
1.32
2.04
0.53
0.03
-1.74
-0.34
-0.97
0.2
-0.05
0.34
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.915

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$