108769
  -OEChem-10101915353D

 48 47  0     0  0  0  0  0  0999 V2000
   -1.0297   -1.1189    0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    1.0479   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -0.5692   -0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    2.1390    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -1.5136    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -1.0881   -1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    0.0034    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -1.6248   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573    3.2829   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -0.5489    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.5042    2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -2.0275    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832   -1.1011   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -2.7983   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    3.5262   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    4.4654    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    3.0237   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -1.0680   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.0438   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639   -2.4905   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -1.3864    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    0.2329    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    0.9417    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    1.2810    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.3166    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.4737    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -1.1548    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -2.7601    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -0.7667   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -0.2290   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -1.8649   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -2.4740   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -3.2423   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -3.5938   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    2.7282   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    3.5760    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    4.4656   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    4.2740    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    4.6245    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    5.3901   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    2.7134   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    2.2251   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    3.9225   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246   -1.2695   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -2.8977   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -1.6508    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -3.2521    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220   -2.9022   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108769

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
10 0.06
18 0.66
19 0.28
2 -0.28
3 -0.28
4 -0.28
5 -0.43
6 -0.57
7 0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 acceptor
4 8 12 13 14 hydrophobe
4 9 15 16 17 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001A8E100000001

> <PUBCHEM_MMFF94_ENERGY>
37.0923

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18260832596387580142
11101153 10 18335150787265742894
11833330 49 18336540504578743490
12788726 201 18045492024011464226
13004483 165 18338506444249451230
13681431 1 18338228400750559107
13955234 65 17979079610934396579
14004458 79 18267311923614861109
14508225 48 18339634560306073612
15502722 9 17977102693121882743
15842332 3 17628931307169980451
167882 2 17830733515089651756
17539 30 18195799683128372876
1813 80 18270981092775337367
18915476 22 17830470731504372947
20600515 1 18130796645915410519
20602899 9 17265246575577268330
20671657 53 18411985788262779415
21304303 282 17322356365123234126
21339142 126 18194131707073171514
21426921 1 18194685852760503514
21524375 3 11169909493834912066
22112679 90 18196682664095939458
23114952 82 18045497766841161455
23175994 123 18408325492938006587
23402539 116 18261682450283435834
23419403 2 17559081364380349024
23526113 38 17532102763533648098
23557571 272 18265031597129477728
23559900 14 18267289019356735127
23598288 3 17610380101687048642
298252 57 16964621916089502233
3060560 45 17473534132986008557
458136 41 17616549783648252587
532947 4 17979643660652724404
57262259 84 18269833108082887542
6442390 28 17333942949579253304
6786 2 8269150455525699692
7364860 26 18121774199800685277
81228 2 18265610983569287001
9925002 15 18267324052613586877

> <PUBCHEM_SHAPE_MULTIPOLES>
376.37
6.75
5.39
1.44
2.58
7.15
0.27
-10.29
-1.47
2.37
-1.21
-0.53
0.13
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.142

> <PUBCHEM_SHAPE_VOLUME>
234.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$