440272
  -OEChem-06042102413D

 35 35  0     1  0  0  0  0  0999 V2000
    1.8003   -2.2541    0.1263 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.9614   -0.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    3.1380   -0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -0.9411   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    1.6025    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -2.6261    0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    1.4973   -1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -1.7095    1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -2.4996   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -3.4352    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    1.7738    0.4480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.1445   -0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2638    1.8217    0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5105    1.0444   -0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3640   -0.4416    0.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0103   -0.3539    0.0824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5358   -1.2704   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.8865   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    2.5843    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    1.3056   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    1.9377    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    1.1809   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -0.5894    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.5272    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -1.2117   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.9573    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    2.0813    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    3.0589   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    1.2401    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.8976   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    2.5744    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    3.6207    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    2.0712    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -2.3498    2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -3.3081   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440272

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.7
11 -0.73
12 0.3
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.57
19 0.06
2 -0.56
27 0.37
28 0.4
29 0.4
3 -0.68
30 0.4
34 0.5
35 0.5
4 -0.55
5 -0.68
6 -0.68
7 -0.57
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 2 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006B7D000000001

> <PUBCHEM_MMFF94_ENERGY>
5.9336

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.1

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122625217183902215
11578080 2 17387114391658761876
11680986 33 18411135797170894445
12553582 1 18121497951551669719
12839892 36 18267564970619732074
13083527 12 18191839349645985194
13140716 1 18410294683871421211
13380535 21 18411710880591666697
14178342 30 18340204188976494401
14787075 74 17412745386197337409
14790565 3 17905061592191557205
15042514 8 17688585387532700738
16945 1 18193835942724202181
193761 8 18411136896719367581
19591789 44 18267304420597099362
20028762 73 17120303949099423479
20510252 161 18056766661235312641
20600515 1 17696187007084082610
20645476 183 17320146737456668204
20645477 70 18336818780211611319
20671657 1 18269563749309444385
20905425 154 18341619230296919708
21501502 16 18411418397592424065
21650355 55 17615388282726098362
23184049 29 18337950082643421467
2334 1 18410292557820352871
23366157 5 18187085035924465556
23402539 116 17910946169289693436
23419403 2 17535148290768697334
23526113 38 17414455067123467712
23526114 1 18410858784512236639
23557571 272 17768535985053023270
23559900 14 18269548351825184422
2748010 2 18410295826316800069
2871803 45 18269274745560557943
352729 6 17688035622764757670
43471831 8 18337104691393114304
45790113 53 17976266738057441865
57177213 63 18262525895607401620
589210 1 18337953389699778033
5902787 121 18264203617254971802
59755656 215 18338236067504715318
7364860 26 18341332193569766348
81228 2 17478328630558140706

> <PUBCHEM_SHAPE_MULTIPOLES>
337.06
5.83
4.1
0.87
1.51
1.5
0.05
-0.39
0.15
-1.75
0.22
-0.57
0.07
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.083

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
