636822
  -OEChem-09042103433D

 31 31  0     0  0  0  0  0  0999 V2000
   -1.2981   -2.3856    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    1.8956   -0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -0.7055   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -0.0103    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -1.3158    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.8366   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -0.4689   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    1.0659    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -1.5451   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    0.2558    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.3271   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -2.9346   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    3.1976   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083    1.5639    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.7767    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    2.0684    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.5625   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.4823    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    2.0789   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   -3.7540   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -3.3336   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -2.1826   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    3.4140    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    3.3511   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    3.9162   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    2.5161    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    1.6107   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    0.7732    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -1.6008    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    0.1676    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -0.9616    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636822

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
9
11
7
1
10
8
3
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.18
11 -0.29
12 0.28
13 0.28
14 0.14
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
3 -0.36
4 0.03
5 0.08
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0009B79600000005

> <PUBCHEM_MMFF94_ENERGY>
69.3217

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18264773169000005159
10756046 5 18268158723925651860
10967382 1 18265899064052698152
11471102 20 18192993712839168429
12507560 14 18266735779685364930
13140716 1 18409165553901226192
13380535 76 18341612573108575823
13380536 305 18338524040756440397
13380536 55 18122626325275006148
13836976 161 18338797815336733693
13922767 16 18337390444110188225
14251717 144 18266458711804133341
14648413 74 18337116773231199936
14911166 2 18339654330082735214
14993402 34 18339085869575490062
15279308 100 18337965553089482020
15442244 35 18409726304794429338
16945 1 18340780255643421162
18186145 218 18270970050852028685
18511873 20 18408602539502085776
193761 8 18266461103510047432
20233049 118 18042127557238000012
20511035 2 18042988603638488453
20606313 2 18265336101536342741
20645476 183 17460063779689643134
20671657 1 18335709385204834140
20711985 365 18340485693996694935
21501502 16 18265613367286659428
21524375 3 18334016051946592131
22094290 62 18408888433905549105
2334 1 18194405730096721144
23402539 116 18199173006403943566
23402655 69 18123742064138864437
23419403 2 16756270879180060858
23552423 10 18119249708186819598
23558518 356 18117276075898051195
23559900 14 18272094873291506766
2748010 2 18267312108461874316
3060560 45 18268145353950844271
34934 24 18408601440481315226
350125 39 18266185117591250961
4072396 5 17972304127946261097
57177213 63 17685783818946502412
58051976 378 18270678663449092525
589210 1 18194120939263002109
69090 78 18411696574044807387
7164475 11 18197489843191467799
74978 22 18410576222913905900
7832392 63 18410572907457564242
81228 2 17974845378891780683

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
5.86
3.2
0.74
2.03
0.03
0
1.79
-0.75
0.46
0.66
-0.07
-0.15
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.869

> <PUBCHEM_SHAPE_VOLUME>
170.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$