18544664
  -OEChem-09172601573D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.9828   -1.6344    0.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    1.6317    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.0043   -1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.2493   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.2472   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.8203   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    0.8212   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    1.5482   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -1.5473   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -0.5910    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.5895    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    1.7777    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.7791    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    0.7079    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -0.7107    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -0.8446   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.8524   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.8332   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.8348   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    2.3910   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -2.3886   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    2.7890    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -2.7915    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160    0.8930    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.8976    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -2.4585    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    2.4570    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18544664

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
27 0.45
3 0.29
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
29

> <PUBCHEM_CONFORMER_ID>
011AF81800000001

> <PUBCHEM_MMFF94_ENERGY>
37.3459

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411138077582017194
10498660 4 13254517496871076427
10799339 124 18338797810255659168
11127187 94 12324248265140922929
11471102 22 18336263462193080482
11543360 7 9222932777669786896
12251169 10 18410855421478731093
12346177 29 17095517354031775085
12363563 72 15430035461057288743
12382932 28 18340770351438345581
12500047 106 17825945927544197661
12507560 40 18340769247515647660
12633257 1 18266741272779686459
12696612 119 18410013221605675572
13296908 3 17313098614397909214
13693222 15 18334014990651852557
13705890 14 10953746594893920316
13764800 53 17346043277253998465
13897977 13 18273213122991410185
14144814 61 18410856538164953182
14289901 80 18410856572524691850
15309172 13 16773796991542495447
15653759 3 18262239910909527836
15775835 57 17917989507738514216
17804303 29 18048608022821479431
17834072 14 18114170948203799335
19050596 39 18410573967992687640
19107657 9 15554450703609086467
19862831 5 9295290538376822975
200 152 18341315769831124391
201361 129 18343299254410788240
20528008 55 18410569557472802773
20645476 183 10159704560312351821
20645477 56 9943514207376408487
20653085 51 11024107651032749375
20671657 53 12685093670298127758
20681677 274 18335697200651114690
20871999 31 9006765476556790977
21065199 12 18410855430063390985
21501925 9 18114184172191890599
21864079 5 15697998530784271595
22169311 14 18265896856444763309
23402539 116 18337665314355651877
23559900 14 18336830784016930014
25 1 12967140414435014324
251288 83 17748826353976129562
5104073 3 18410855434358358952
5374978 207 18411704275042378121
7097593 13 18120372060213532962
81228 2 15648164162735372460
90316 7 18187654544346397285
9882013 296 18410575127612751891

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.49
1.85
1.07
0.04
0
0.21
0
-3.12
0
-0.32
-0.01
0
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.742

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$