11350
  -OEChem-10091913403D

 32 33  0     1  0  0  0  0  0999 V2000
    4.4092   -2.6213   -0.4254 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428    3.3705    0.5870 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -1.7156    1.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -2.6027    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    0.4324    0.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.1644    0.2738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3195    0.1306   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    0.1865    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    0.2112   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -1.6247    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    1.4333   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -0.9384   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.0216   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    0.6791    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -0.8639   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    1.5080    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    0.3496   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496    1.0069    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    0.3594    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414    0.8421   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    0.4673    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.0820   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -0.6336   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    2.3198   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -1.8852   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -0.3756   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.8101    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    0.2175   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351    1.3895    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875    1.0961   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -2.6485    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    1.3544    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  2  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11350

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
21
15
12
23
13
25
17
18
16
11
19
8
3
24
20
27
26
10
22
2
6
14
7
5
28
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.08
20 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.5
32 0.45
4 -0.57
5 -0.53
6 0.2
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00002C5600000001

> <PUBCHEM_MMFF94_ENERGY>
53.1026

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18059287764457182517
11089746 13 17846497071694868416
12107183 9 17626395519116425817
12236239 1 17632855304590448437
12403259 415 18040153985759015301
12403260 363 18202000980349227529
12616971 3 17988646259823015269
12633257 1 18188756345333738272
128620 24 12895355494843512193
13140716 1 18335985371645337458
13533116 47 18341895169097669740
13544592 145 18187649063909702422
13583140 156 17702942685634741594
13675066 3 17822296802996344545
14022347 108 17240206508567965092
14178342 30 17825671324763008818
14739800 52 16988263379276988208
17349148 13 17775291521252108202
18186145 218 18335140873589816247
192875 21 18059860519456820328
200 152 17703787016122929405
20157964 124 18342735226141312773
20645477 56 18187080684706000021
20645477 70 18412545371304777870
20832881 197 18191024495755473226
21033648 144 18339632455746290340
21033648 29 17894899733432958109
21033650 10 16485596284793113304
21279426 13 18046061554154911236
21618674 25 18339354279430757720
23402539 116 18201435861669332837
23559900 14 18413951685542203874
345986 75 18051119299264132938
34797466 226 14045736071297494881
351380 180 18341331115327461101
474 4 18342738533097312393
495365 180 18272361027639954456
5104073 3 18335419127240867712
57724786 102 18261970607797015364
633830 44 18412545379989254949
67856867 119 17989197166334886104
69090 78 18410572894551842815
81228 2 17390237262522452075
8272917 22 18273217482783817910
9709674 26 18337394941062376862
9971528 1 18272369729285712244
9981440 41 17910661400210223760

> <PUBCHEM_SHAPE_MULTIPOLES>
417.85
11.5
2.96
1.2
5.64
0.73
-0.19
2.78
0.57
-5.35
-0.56
1.03
-0.19
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.328

> <PUBCHEM_SHAPE_VOLUME>
249.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$