101215174
  -OEChem-03252314003D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.3679   -2.6266   -1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    1.5450    0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.0358   -0.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6600   -1.2522   -0.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9123    0.3326    0.8614 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5896    1.4786   -0.0863 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8533   -1.8087   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.9048    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -1.0236   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    0.3741    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -2.6978    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    2.3655    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    1.5299   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.4867   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    2.2771   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.4104    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    0.5497    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.5468   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.1683    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.3790   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -2.7783   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -1.4659    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -0.6628    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -1.1331   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.8113    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -3.0589    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -2.0086    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -3.5636    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    3.4070    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    2.2039    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    1.0479   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    1.0317   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    2.5692   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.6446   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    2.9760   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -0.3228    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.3942    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.1639    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -0.2369    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701    0.5019   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    1.5156    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101215174

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.3
10 0.14
11 0.09
12 0.23
13 0.09
14 -0.29
15 -0.29
18 0.1
19 0.1
2 -0.3
3 -0.04
34 0.15
35 0.15
4 -0.05
5 -0.05
6 -0.04
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 10 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
06086BC600000002

> <PUBCHEM_MMFF94_ENERGY>
43.28

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17764877887917159254
11067466 332 18190758456611493629
12011746 2 18193837029066085391
12696612 119 18266181621530089463
13140716 1 18410572881540269067
1420 336 17690836078907057446
14251711 518 18194104236177645791
14251717 144 18412819175675132317
14251745 187 17834103157139802424
14386348 128 18339655498055565044
144361 1 17978220565523735944
14817 1 17834129914606527078
15775835 57 18341613749734189280
15881359 60 18119780608893850613
16945 1 18125146148222491090
19930374 2 17611146435780631312
20645476 183 17897739874866928661
20905425 154 17905322931675087087
22721475 48 18048887294453437236
22802520 49 17909294681718819364
2334 1 18338795727302106599
23419403 2 16312405392573768190
2748010 2 18194107539176210724
2803657 2 17905020888173784062
2897 32 18337102385043201060
44154327 71 18335149716843342637
66348 1 17690835662300543428
81228 2 17763459921417556731

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.22
3.22
1.29
1.99
0.61
0.11
-0.8
0.58
-1.06
-0.36
-0.08
0.07
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.959

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$