132317520
  -OEChem-06192423303D

 33 35  0     1  0  0  0  0  0999 V2000
    3.2612   -0.6280    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    0.7205    0.2387 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2605    0.3642   -0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.9783    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    1.0567   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    2.2922    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    1.7719    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -0.5773    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    1.6701   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -0.7760   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -1.7099    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -2.0893   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    0.2414    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -3.0003   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -3.1889   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    1.2723   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529    1.6023   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.5390    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    0.6213   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.9763   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    3.0496   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193    2.6890    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    1.6752    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    2.7683    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    1.7880   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    2.4727    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -1.6059    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -2.2928   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -3.8526   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -4.1907   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    1.7556   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576    2.3628   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    1.1480    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317520

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.12
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 -0.14
17 -0.3
18 0.1
19 0.1
2 -0.64
20 0.1
21 0.1
22 0.1
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
4 0.07
5 -0.2
6 -0.2
7 0.37
8 0.1
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 cation
6 2 3 7 8 9 10 rings
6 8 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
07E3015000000001

> <PUBCHEM_MMFF94_ENERGY>
63.3534

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17474109177546703822
10493431 412 18412553119288590673
10967382 1 18339081462812476267
11680986 33 18265625281584578003
12173636 292 18410853295559941348
12500047 106 18411978104872183536
12788726 201 18046056327001117642
13052359 8 18337106877378688443
13140716 1 18337397028163281907
13380535 76 18339077095036756875
13538477 17 18335979852760048592
13583140 156 17095521811860019329
138480 1 17474108700562104255
14123255 52 18410012121930640580
14178342 30 18192414489249167360
14251717 144 18195238928272517797
14790565 3 18340500979743798721
16752209 62 18267859660963210390
16945 1 18195257623874773641
1741750 31 18412263964936423112
193761 8 17907296911666685857
204376 136 18410578362024014105
20510252 161 18199759191982684882
20602899 9 15554450720904981582
20645476 183 18115604745441275500
20645477 70 18048872993066916509
21499 59 18337950100124127117
21524375 3 18334572417351177851
22182313 1 18268172935782965231
2255824 54 17980764831468030759
2334 1 18411704308927797914
23419403 2 16843315963582228539
23526113 38 17703798011323797920
23557571 272 18127988601262010148
23558518 356 17901103341335102960
23559900 14 18273220816148294948
2748010 2 18267324078620643943
298252 57 18408040714751001057
3071541 12 17979643333749419343
3091708 16 8979047900490215507
335352 9 18337954476996618726
34934 24 18187078481894477992
350125 39 18193565686334320793
352729 6 18412550889952403730
394222 165 18115022991947154368
42630746 31 18268991973767649565
458136 41 18268442230479934993
474 4 18267023843416396265
474229 33 18410014368768040763
53917941 68 18267564948802322405
559249 180 18408603678533757706
58779409 54 18197489843064652823
633830 44 18129669573593298445
68521 5 18122909999327960175
7364860 26 17909548355029604051
81228 2 17834386096942843891
81539 233 18262798445858030637
8272917 22 18124315996101913981
84936 182 17985260781479352121

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
6.61
3.41
0.73
3.44
2.58
0.02
-5.61
0.62
-1.48
0.13
-0.05
-0.1
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.776

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
