83494
  -OEChem-04252413083D

 40 41  0     0  0  0  0  0  0999 V2000
   -5.1396   -2.0894   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -0.9199   -0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    1.6124   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.5231    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    0.6020   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    1.4677   -1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    3.0416   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    0.1738    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.2952   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    0.6476    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.1147    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -1.2104   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373   -0.2677    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -0.7901    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -1.1966   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -1.4073    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    0.9149    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -1.6796   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    0.6427   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -0.6546   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    2.3307    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    1.7878    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    0.4766   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    1.6601   -2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    2.1963   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    3.2945    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    3.7962   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    3.1510   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -0.3498   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    1.3637    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -1.9319   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124   -0.2460    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654   -0.6110    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -1.7640    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -2.2281    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    1.9304    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168   -2.6905   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    1.4480   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428   -1.9374    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575   -0.0967   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 39  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 30  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  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
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83494

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
32
20
24
11
10
6
17
16
21
28
22
34
33
23
14
8
30
15
26
12
1
25
19
3
18
7
35
5
31
4
9
13
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.15
11 0.03
12 -0.15
13 -0.15
14 -0.3
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 0.14
40 0.45
5 -0.14
8 -0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 14 hydrophobe
1 2 donor
3 3 6 7 hydrophobe
6 11 16 17 18 19 20 rings
6 5 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001462600000002

> <PUBCHEM_MMFF94_ENERGY>
73.6831

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17986950937157347791
10498660 4 17095799911124213476
11089746 13 13118286997315400582
11578080 2 17987775498101521977
12077114 3 10881695584903797948
121448 382 17022905622959909040
12403260 363 17967810510487647952
12553582 1 18340752823793011047
12596602 18 15123503752664417051
12633257 1 15769495438891906263
12670546 177 17386010614943986870
12714826 92 18130498635235267945
128620 24 17676485042804010986
13103583 49 16630255804651085795
13149001 5 17096939172515954329
13224815 77 18260540104735365584
13544653 18 18408324401757324393
13675066 3 14117799115632759096
14004511 7 11312052153792019364
14251764 30 18343586273695237575
14251764 38 13262689140076798942
14787075 74 18041562567127523144
15061688 2 8286208253328443929
15209289 33 18202282524103554091
15209294 21 9655578499997691994
15375462 189 17846492655887778290
17349148 13 17749108868630364136
17357779 13 18113341928825667728
17492 54 15647050495095945327
17804303 29 17632576076319470275
1813 80 18260828228268975901
192875 21 12540684912507035398
19422 9 18202283610555894977
200 152 17749111075647545976
20388580 30 18114180899453230605
20871999 31 18113610167177174853
21637258 2 17846489348715721399
21713013 43 18342456994017683540
22950370 63 18343588459854007899
23402539 116 17967533437461947448
23557571 272 18333733489789319796
23559900 14 18340758278459804688
23566358 27 17987511696698410160
23598288 3 18196077850948688493
2838139 119 13045932525651668702
2871803 45 18335411370282153419
3268164 11 17821728291192332412
3323516 105 18343578560265555768
3472631 163 12035988180938379855
351380 180 10881397642774872958
3737641 26 18271253715835240862
4325135 7 18343582980172154948
465052 167 17060057124746714199
5104073 3 18059569149308087298
58807428 26 12031795759664126981
6287921 2 17984970746733112088
83771 10 18272930531148979961

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.59
2.2
1.38
4.6
0.93
0.06
-5.8
-1.87
-1.2
-0.38
-0.33
-0.02
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.818

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$