86040
  -OEChem-10101915133D

 43 45  0     1  0  0  0  0  0999 V2000
    5.3340    0.2431   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    0.8698    0.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1242   -0.9983    0.8283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0901   -0.3612   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -0.2460   -0.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3109    0.9417   -0.6255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5810    0.2372    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -1.5308    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -0.1436    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   -0.1177    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -1.2555   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    2.2625   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -1.3110   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    1.1953   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -1.2332    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    1.3246    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    0.1233   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.8483    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -1.7315    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -0.2161   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125    0.9054   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.8380    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -0.0005    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -2.0515    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -2.2448   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -0.1922    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    0.5027    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    0.3683   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -1.0686    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -1.3949   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -2.2452   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -0.8097   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.4392    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    3.1002   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    2.2928   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -1.2981   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -2.2777    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    2.0508    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    1.2852   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -2.0048   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -1.3953    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    1.3966    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    2.2291   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86040

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
2
9
13
3
16
14
5
4
15
7
8
10
12
11
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
16 0.06
17 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001501800000006

> <PUBCHEM_MMFF94_ENERGY>
61.6872

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18266728108926762259
10366900 7 18334295404993161544
10608611 8 18409164415835398504
11315181 36 17775288266442137248
11615757 297 17917714621357602408
12236239 1 17775007898728309682
12403259 415 18343015605833038056
12403814 3 18413670214970899029
12916754 54 17846216704233644534
13024252 1 17967253100862540851
13214271 11 18334298669674779835
13533116 47 17531235132758332650
14144814 61 18409450280405543578
15196674 1 18336264544514140116
15219456 202 18409449146112106165
15309172 13 18131639988487299478
15375358 24 18114179752881481114
16945 1 18187916296975098699
17802600 8 18411979182866614424
18186145 218 17775559849407642696
200 152 17989485242565352943
20279233 1 18113061536592165722
20510252 161 18410294670944568153
20528008 55 18409447016019486402
20645477 56 18335140852194490701
20645477 70 18187926132524579322
21267235 1 18410302410422738266
22646028 1 18202279217094494846
22854114 59 18342737446813244184
2306618 200 18202287987407281089
23402539 116 18333725836711486303
23402655 69 18341328903376982396
23557571 272 18272939305751516909
23559900 14 18340761654404053424
296302 2 17967534571148723310
4028521 119 17968364668205262213
4214541 1 18336546032159702212
474 4 16299526044416410772
5104073 3 18335419020019783200
542803 24 17775571944151592664
58051976 100 18202001066185133695
633830 44 17822013051929768010
69090 78 18411416232707627155
74978 22 14418425432978161446
9709674 26 18410860953682022974

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
8.77
1.71
1.01
6.66
0.38
0.07
0.46
-1.07
-0.53
-0.21
-0.75
-0.12
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.651

> <PUBCHEM_SHAPE_VOLUME>
199.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$