60145342
  -OEChem-04262403013D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.2992    2.0060   -0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -2.7119   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253    0.8865    1.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -1.6167    0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.4630   -0.6167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -0.3793    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    0.8302   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -0.3776   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    0.7845   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -1.6712   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -0.3444    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -0.1085   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    2.0408   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -2.8642    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    0.1765    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381    0.5821    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.8642    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    2.0568    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366    0.3091    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.3007   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    0.2284   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -1.1935   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -1.2501    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    2.9942   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -3.7311    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -2.9810   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -2.8523    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    0.2379    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    1.6644    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    0.8711    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    3.0018    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6471    0.6763   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824    0.8124    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7561   -0.7633    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    1.8534   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60145342

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 -0.15
12 0.06
13 -0.15
14 0.3
15 0.57
17 -0.15
18 -0.15
2 -0.57
20 0.37
23 0.15
24 0.15
3 -0.57
30 0.15
31 0.15
35 0.45
4 -0.48
5 -0.54
6 0.12
7 0.03
8 0.12
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 6 7 8 9 10 rings
6 6 7 11 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0395BEBE00000002

> <PUBCHEM_MMFF94_ENERGY>
59.9363

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906170655573593302
10493431 412 18338796852773636960
10967382 1 18409726270877711774
11471102 20 18409727361551556604
11578080 2 13552915172687573333
12011746 2 18335428945646901534
12107183 9 17693664714841652201
12236239 1 17989486316866177389
12390115 104 17979370968768154320
12592029 89 18407758127514995170
12644460 14 18334011662205426306
13009979 54 17486494785075188306
13140716 1 18264199387244578010
13533116 47 18342175531841543667
13583140 156 16299763482602779196
14251717 144 18411136913709248211
14252887 29 18041002812724501433
14790565 3 18336837497357756268
15196674 1 18338516451253855238
15342168 16 18262802989680566877
15475509 35 16588578700066628066
16945 1 18336535063272027862
19784866 9 18412262843680920697
20157964 124 18410572860761615229
204376 136 18337675320563411927
20510252 161 17765998685619184322
20645477 70 18336544919910904639
21267235 1 18338519630189167174
21452121 103 18337103480032975809
21524375 3 18272934955139225204
22182313 1 18041828507165209988
23184049 59 18334858337418807180
2334 1 17976253861940303646
23402539 116 17988920119638145973
23557571 272 16878221966214180733
2748010 2 17977086978253187414
335352 9 18411138044003143702
33824 294 18407759218225756434
350125 39 18338234847939958572
3545911 37 18410014342813412673
42630746 31 18412826876034717679
4340502 62 18408609180086229203
465052 167 17748826319458239936
474 4 18411421747376914129
5104073 3 18118671352650029512
58807428 26 18263909081936556298
59755656 215 18408606928816257190
7364860 26 18341895148034647334
8272917 22 18340771455313564567
9999458 23 18187366549708862998

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
10.36
2.47
0.74
15.97
1.33
0.05
-3.59
1.54
-2.67
-0.01
0.21
-0.09
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.4

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$