13995419
  -OEChem-03242313103D

 42 44  0     1  0  0  0  0  0999 V2000
    0.0898    1.0535   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -1.0663   -1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    3.1824    0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.6151    0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5735   -0.9284    0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1408    0.8112    0.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0016   -1.4855    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.1246   -0.9378 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4695    0.7425   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -0.6805   -1.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6108   -0.3951    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -0.7323    2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.4251    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.9981    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    0.2981   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -0.3639    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    0.1712   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    0.5597   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -2.4791   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.6780    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -0.6903   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.9300    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    1.4524   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -0.8141   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.6267    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -0.9997    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.4817    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -0.0613    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -1.7553    2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -2.6190   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -2.8205   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -3.0160    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    1.9254    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.1105    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.7103   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.2605    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -1.3671    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -0.4581   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    3.2235    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -0.3020   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578    0.9256   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    1.3540   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 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
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13995419

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
14 0.28
15 -0.29
16 0.14
17 -0.28
18 0.14
2 -0.68
3 -0.68
35 0.15
38 0.4
39 0.4
6 0.28
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00D58D9B00000001

> <PUBCHEM_MMFF94_ENERGY>
67.9471

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.388

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18051983519181566621
10756046 5 18057320793599282671
10863032 1 17986404492472580718
10948715 1 18122330552320603008
11315181 36 18042711446338716246
12491281 212 16009326309193686405
12716301 132 17023751263149683353
12808571 1 15574719131162796066
13294875 104 18115568435645349968
13380536 243 18409450262978079255
13538477 17 15502370166664709841
13571099 22 17846494829283628879
14181834 199 17060346248960010280
14648413 74 18198059377107876148
14787075 74 13050779327646423361
14993402 34 18272092664734259327
15238133 3 17973430019538027473
15375462 478 12103556446933950470
15490181 7 18115579495323533723
15775835 57 17967527978410938087
16945 1 18411428327361542794
1813 80 17344934956769572660
18186145 218 18342449349202658813
18981168 100 18056757856572759835
20233049 118 18188200996923674388
20511035 2 16809501350958496719
20820808 20 16878231887330138422
21069387 34 17418384583646022071
21503847 285 18343584010890784337
21524375 3 17546433944145888008
23175994 123 18269010729483565070
23236772 104 13984957263189162231
23402539 116 18057896749114576630
23419403 2 17757029866097488936
23493267 7 15936418844291562737
23526113 38 18339646620453252863
25 1 18261958427733227231
2748010 2 18117563052833284847
276578 36 17167857539379168683
3060560 45 18339910546510077327
3250762 1 18051699037949229950
3286 77 17970603265394772683
495365 180 18190435261003146581
528886 8 18411140216528848150
5337951 7 18412539946486399348
53812653 166 17967807271333272329
549884 4 18409443687319566189
7364860 26 17845927545624108624
74978 22 18271806860593946991
81228 2 17913228476693711104

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.36
2.06
1.62
3.8
0.85
-0.43
0.26
2.29
-1.07
-0.47
-0.45
-0.15
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.859

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$