4962569
  -OEChem-06192423193D

 35 36  0     1  0  0  0  0  0999 V2000
    1.7924    4.2097    0.2553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -0.5516    0.2936 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -1.8747    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    0.5727    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    2.4088   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    0.3509   -0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.3723   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8927   -0.4490    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -0.0832    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.0032   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -1.3481   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -1.4321    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -0.6807   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -2.3588   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -2.5975    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    1.7613    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    2.4477    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -1.4561   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    0.1710    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -0.6862    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    0.9602    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -0.3396   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    1.0704   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -0.7877   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.8806   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -1.8199    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.9577    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.2005   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -1.7435   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.9336   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.2829   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -3.5451    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -2.6559    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    2.1344    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.2264   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962569

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
13 0.11
16 0.57
17 0.35
2 1.09
3 -0.65
4 -0.65
5 -0.57
6 -0.66
7 0.3
8 0.3
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 7 9 10 13 rings
5 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
004BB90900000001

> <PUBCHEM_MMFF94_ENERGY>
40.9129

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121492720518678868
11357001 24 17761769568450634010
11578080 2 17604137130510129444
12326174 3 18337945809256443996
12553582 1 18266457611723306438
12707595 3 18335981986815832975
12759256 9 18267845337394588108
12788726 201 17903365801199334906
13140716 1 18049998089408699544
13533116 47 18336271245217549195
13538477 17 17612034772413959166
136203 1 17690843363403927576
13681431 1 18341035372500944220
14787075 74 18041281054182110666
14817 1 8245120032137585036
15042514 8 17690283707468681184
15309172 13 17759510462723972613
15502708 68 18121214552455789448
15906896 17 17402323776870424484
16945 1 18338785827550253772
17841504 4 18409452492229337371
1813 80 18058742290572831430
19765921 60 17698446863993002521
20097449 115 18339357457653516880
201361 129 18197786702640870593
20339313 130 18342462508376065078
20361792 2 18341604859231228910
20369508 70 18334286553176756211
20645477 70 18338790234582702383
20711985 344 17762607405006428790
20871998 184 17768242419241707486
21296965 67 18339358539716425495
21524375 3 17689143930654757136
21731228 192 17689152735258553880
22112679 90 18126303951484044508
2255824 54 18341612676171680966
23419403 2 17462803758671397356
23526113 38 18044626785743103511
23557571 272 18054789482247341390
23598291 2 18059572550674161615
23598294 1 17977382729184381218
23728640 28 17039496999988856042
2748010 2 18125417749480896972
298252 57 16554834928654653268
305870 269 18124875909070397181
3084891 72 17616801142335311093
3091708 16 9214036633664344240
31174 14 18335703879314742639
4175511 71 18341621352042593929
458136 41 18048047551074542208
474229 33 17328867007041732275
5902787 121 18334853900707359339
6049 1 17894905231275303373
621550 34 17972876136391845845
633830 44 17912095145982334757
7364860 26 18340773752957375072
74978 22 18410573989958439659
7615 1 17703499000206393661
81228 2 17837478657821341392
81539 233 18120370127467537829
90316 7 18052822438063540344

> <PUBCHEM_SHAPE_MULTIPOLES>
332.98
5.51
3.86
1.21
4.26
4.4
0.22
-3.02
-0.52
-4.61
-0.5
0.23
-0.54
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.966

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
