100633
  -OEChem-04242402403D

 34 37  0     0  0  0  0  0  0999 V2000
    0.0394   -0.6862    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -1.4644   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    2.3393    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    3.3516    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.1538    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.2240    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -1.0242   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -0.4778   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    0.1722    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    2.1377    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    1.5118    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    1.7374    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.8871    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -0.5322    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -2.4303   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -2.6426   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -0.7962   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -0.9364    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -1.4635   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -1.6037    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -1.8672    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    2.7173   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    2.8085    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    1.2725    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -3.1939   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -3.5277   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.4996   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -0.7388    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -1.6711   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -1.9185    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408   -2.3875    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    3.3026   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334    1.8639   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    3.3560   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100633

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 0.09
12 -0.15
13 -0.15
14 0.03
15 -0.15
16 -0.01
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.57
5 0.08
6 0.09
8 0.14
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 2 7 8 15 16 rings
6 1 5 6 9 10 11 rings
6 14 17 18 19 20 21 rings
6 5 6 7 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0001891900000001

> <PUBCHEM_MMFF94_ENERGY>
65.7037

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18197216949538295894
10967382 1 18267585882857628778
1100329 8 17396409521163184203
11578080 2 17488437807221741969
12107183 9 18199202706783252067
12236239 1 17559684013376064555
12363563 72 18409454673756569898
12553582 1 18341614853693914630
13140716 1 18269276764042537576
13533116 47 18127414673504341379
13544653 18 18408888459791209175
13690498 29 18196108663561451134
13911987 19 17684944882631673596
14223421 5 18409446986018064264
14767858 380 18264226828175702662
14790565 3 17617386524576703124
14863182 85 18338803433159166590
15042514 8 18123475981628226953
15196674 1 18411700975985274696
15375462 189 18060142088790897099
15475509 84 17916604058837607745
16945 1 18267021845924391512
17357779 13 18262225716427749813
17492 89 18339360756278941494
1813 80 18200329782809565383
200 152 18271804653007162995
20645477 70 18191015910147451435
21033650 10 16081360796297051796
21267235 1 18412553110988760790
21279426 13 18335413514346475893
21307412 95 17552928321460723174
21478907 32 18411136909836436521
21641784 216 18114479923798779732
221490 88 18410013217521438132
22182313 1 18267846398114951232
2255824 54 18126007315009093348
23175994 123 18114464569648664119
2334 1 18411138022000896576
23559900 14 18124024642863679970
2748010 2 18340480089085407700
2871803 45 18334573555454500066
312423 11 18339093622123399670
335352 9 17979073778194585804
3421961 26 18339926042651581507
46194498 28 17533489282567741399
463206 1 18268427013084316351
5104073 3 18341326679164003634
59682541 52 18124849478701482375
7288768 16 15619710223885959536
7970288 3 18412543201914549527
9709674 26 18407760330733107842

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
9.08
3.35
0.95
1.22
1.55
0.01
-6.74
0.32
-0.63
0.2
1.11
-0.15
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
972.544

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$